7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C41H47F3N4O4S — CID 53464984

IUPAC7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C
InChIInChI=1S/C41H47F3N4O4S/c1-27(2)53(50,51)36-24-32-34(25-35(36)52-3)45-38(28-11-10-14-30(23-28)41(42,43)44)33(26-47-21-15-31(16-22-47)48-19-8-5-9-20-48)37(32)39(49)46-40(17-18-40)29-12-6-4-7-13-29/h4,6-7,10-14,23-25,27,31H,5,8-9,15-22,26H2,1-3H3,(H,46,49)
InChIKeyNZDRGTYWWZJKGP-UHFFFAOYSA-N
MW748.91 g/mol
LogP7.98
Rot. Bonds10

About 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53464984) has the molecular formula C41H47F3N4O4S and a molecular weight of 748.91 g/mol. Its IUPAC name is 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53464984
Molecular FormulaC41H47F3N4O4S
Molecular Weight748.91 g/mol
Exact Mass748.33
IUPAC Name7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C
InChIInChI=1S/C41H47F3N4O4S/c1-27(2)53(50,51)36-24-32-34(25-35(36)52-3)45-38(28-11-10-14-30(23-28)41(42,43)44)33(26-47-21-15-31(16-22-47)48-19-8-5-9-20-48)37(32)39(49)46-40(17-18-40)29-12-6-4-7-13-29/h4,6-7,10-14,23-25,27,31H,5,8-9,15-22,26H2,1-3H3,(H,46,49)
InChIKeyNZDRGTYWWZJKGP-UHFFFAOYSA-N
XLogP7.98
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53464984) is 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C.
What is the InChIKey of 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is NZDRGTYWWZJKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N4O4S/c1-27(2)53(50,51)36-24-32-34(25-35(36)52-3)45-38(28-11-10-14-30(23-28)41(42,43)44)33(26-47-21-15-31(16-22-47)48-19-8-5-9-20-48)37(32)39(49)46-40(17-18-40)29-12-6-4-7-13-29/h4,6-7,10-14,23-25,27,31H,5,8-9,15-22,26H2,1-3H3,(H,46,49).
What are the key properties of 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 748.91 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).