N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide

C55H62F6N8O5 — CID 87953392

IUPACN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12.Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C29H33F3N4O2.C26H29F3N4O3/c1-20-18-27(36-16-12-23(13-17-36)35-14-2-3-15-35)34-26-10-7-22(19-25(20)26)33-28(37)11-6-21-4-8-24(9-5-21)38-29(30,31)32;1-18-16-24(33-12-10-32(11-13-33)14-15-34)31-23-8-5-20(17-22(18)23)30-25(35)9-4-19-2-6-21(7-3-19)36-26(27,28)29/h4-5,7-10,18-19,23H,2-3,6,11-17H2,1H3,(H,33,37);2-3,5-8,16-17,34H,4,9-15H2,1H3,(H,30,35)
InChIKeyISLQPKMXIVWULX-UHFFFAOYSA-N
MW1029.14 g/mol
LogP10.21
Rot. Bonds15

About N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 87953392) has the molecular formula C55H62F6N8O5 and a molecular weight of 1029.14 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID87953392
Molecular FormulaC55H62F6N8O5
Molecular Weight1029.14 g/mol
Exact Mass1028.47
IUPAC NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12.Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C29H33F3N4O2.C26H29F3N4O3/c1-20-18-27(36-16-12-23(13-17-36)35-14-2-3-15-35)34-26-10-7-22(19-25(20)26)33-28(37)11-6-21-4-8-24(9-5-21)38-29(30,31)32;1-18-16-24(33-12-10-32(11-13-33)14-15-34)31-23-8-5-20(17-22(18)23)30-25(35)9-4-19-2-6-21(7-3-19)36-26(27,28)29/h4-5,7-10,18-19,23H,2-3,6,11-17H2,1H3,(H,33,37);2-3,5-8,16-17,34H,4,9-15H2,1H3,(H,30,35)
InChIKeyISLQPKMXIVWULX-UHFFFAOYSA-N
XLogP10.21
TPSA135.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.14
LogP ≤ 510.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 87953392) is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12.Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is ISLQPKMXIVWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2.C26H29F3N4O3/c1-20-18-27(36-16-12-23(13-17-36)35-14-2-3-15-35)34-26-10-7-22(19-25(20)26)33-28(37)11-6-21-4-8-24(9-5-21)38-29(30,31)32;1-18-16-24(33-12-10-32(11-13-33)14-15-34)31-23-8-5-20(17-22(18)23)30-25(35)9-4-19-2-6-21(7-3-19)36-26(27,28)29/h4-5,7-10,18-19,23H,2-3,6,11-17H2,1H3,(H,33,37);2-3,5-8,16-17,34H,4,9-15H2,1H3,(H,30,35).
What are the key properties of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 1029.14 g/mol, XLogP of 10.21, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 87953392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).