N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C148H165F11N20O10 — CID 161137621

IUPACN-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccc(F)cc2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2cc(C(F)(F)F)ccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2ccc(C(F)(F)F)cc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2F)nc2ccccc12)C1CCCCC1
InChIInChI=1S/3C30H33F3N4O2.2C29H33FN4O2/c1-19(20-8-4-2-5-9-20)35-29(39)27-23-16-22(30(31,32)33)12-13-25(23)36-28(21-10-6-3-7-11-21)24(27)17-37-15-14-34-26(38)18-37;1-19(20-8-4-2-5-9-20)35-29(39)27-23-13-12-22(30(31,32)33)16-25(23)36-28(21-10-6-3-7-11-21)24(27)17-37-15-14-34-26(38)18-37;1-19(20-7-3-2-4-8-20)35-29(39)27-23-9-5-6-10-25(23)36-28(21-11-13-22(14-12-21)30(31,32)33)24(27)17-37-16-15-34-26(38)18-37;1-19(20-9-3-2-4-10-20)32-29(36)27-22-12-6-8-14-25(22)33-28(21-11-5-7-13-24(21)30)23(27)17-34-16-15-31-26(35)18-34;1-19(20-7-3-2-4-8-20)32-29(36)27-23-9-5-6-10-25(23)33-28(21-11-13-22(30)14-12-21)24(27)17-34-16-15-31-26(35)18-34/h2*3,6-7,10-13,16,19-20H,2,4-5,8-9,14-15,17-18H2,1H3,(H,34,38)(H,35,39);5-6,9-14,19-20H,2-4,7-8,15-18H2,1H3,(H,34,38)(H,35,39);5-8,11-14,19-20H,2-4,9-10,15-18H2,1H3,(H,31,35)(H,32,36);5-6,9-14,19-20H,2-4,7-8,15-18H2,1H3,(H,31,35)(H,32,36)/t5*19-/m00000/s1
InChIKeyUMZSQKQOAXKBLB-YQMZLDHKSA-N
MW2593.06 g/mol
LogP26.00
Rot. Bonds30

About N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 161137621) has the molecular formula C148H165F11N20O10 and a molecular weight of 2593.06 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID161137621
Molecular FormulaC148H165F11N20O10
Molecular Weight2593.06 g/mol
Exact Mass2591.28
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccc(F)cc2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2cc(C(F)(F)F)ccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2ccc(C(F)(F)F)cc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2F)nc2ccccc12)C1CCCCC1
InChIInChI=1S/3C30H33F3N4O2.2C29H33FN4O2/c1-19(20-8-4-2-5-9-20)35-29(39)27-23-16-22(30(31,32)33)12-13-25(23)36-28(21-10-6-3-7-11-21)24(27)17-37-15-14-34-26(38)18-37;1-19(20-8-4-2-5-9-20)35-29(39)27-23-13-12-22(30(31,32)33)16-25(23)36-28(21-10-6-3-7-11-21)24(27)17-37-15-14-34-26(38)18-37;1-19(20-7-3-2-4-8-20)35-29(39)27-23-9-5-6-10-25(23)36-28(21-11-13-22(14-12-21)30(31,32)33)24(27)17-37-16-15-34-26(38)18-37;1-19(20-9-3-2-4-10-20)32-29(36)27-22-12-6-8-14-25(22)33-28(21-11-5-7-13-24(21)30)23(27)17-34-16-15-31-26(35)18-34;1-19(20-7-3-2-4-8-20)32-29(36)27-23-9-5-6-10-25(23)33-28(21-11-13-22(30)14-12-21)24(27)17-34-16-15-31-26(35)18-34/h2*3,6-7,10-13,16,19-20H,2,4-5,8-9,14-15,17-18H2,1H3,(H,34,38)(H,35,39);5-6,9-14,19-20H,2-4,7-8,15-18H2,1H3,(H,34,38)(H,35,39);5-8,11-14,19-20H,2-4,9-10,15-18H2,1H3,(H,31,35)(H,32,36);5-6,9-14,19-20H,2-4,7-8,15-18H2,1H3,(H,31,35)(H,32,36)/t5*19-/m00000/s1
InChIKeyUMZSQKQOAXKBLB-YQMZLDHKSA-N
XLogP26.00
TPSA371.65 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002593.06
LogP ≤ 526.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 161137621) is N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccc(F)cc2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2cc(C(F)(F)F)ccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2)nc2ccc(C(F)(F)F)cc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNC(=O)C2)c(-c2ccccc2F)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is UMZSQKQOAXKBLB-YQMZLDHKSA-N. The full InChI is InChI=1S/3C30H33F3N4O2.2C29H33FN4O2/c1-19(20-8-4-2-5-9-20)35-29(39)27-23-16-22(30(31,32)33)12-13-25(23)36-28(21-10-6-3-7-11-21)24(27)17-37-15-14-34-26(38)18-37;1-19(20-8-4-2-5-9-20)35-29(39)27-23-13-12-22(30(31,32)33)16-25(23)36-28(21-10-6-3-7-11-21)24(27)17-37-15-14-34-26(38)18-37;1-19(20-7-3-2-4-8-20)35-29(39)27-23-9-5-6-10-25(23)36-28(21-11-13-22(14-12-21)30(31,32)33)24(27)17-37-16-15-34-26(38)18-37;1-19(20-9-3-2-4-10-20)32-29(36)27-22-12-6-8-14-25(22)33-28(21-11-5-7-13-24(21)30)23(27)17-34-16-15-31-26(35)18-34;1-19(20-7-3-2-4-8-20)32-29(36)27-23-9-5-6-10-25(23)33-28(21-11-13-22(30)14-12-21)24(27)17-34-16-15-31-26(35)18-34/h2*3,6-7,10-13,16,19-20H,2,4-5,8-9,14-15,17-18H2,1H3,(H,34,38)(H,35,39);5-6,9-14,19-20H,2-4,7-8,15-18H2,1H3,(H,34,38)(H,35,39);5-8,11-14,19-20H,2-4,9-10,15-18H2,1H3,(H,31,35)(H,32,36);5-6,9-14,19-20H,2-4,7-8,15-18H2,1H3,(H,31,35)(H,32,36)/t5*19-/m00000/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 2593.06 g/mol, XLogP of 26.00, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-2-(4-fluorophenyl)-3-[(3-oxopiperazin-1-yl)methyl]quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-7-(trifluoromethyl)quinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 161137621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).