7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C38H40F6N4O4S — CID 53377563

IUPAC7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O
InChIInChI=1S/C38H40F6N4O4S/c1-52-31-22-30-28(21-32(31)53(2,50)51)33(36(49)46-35(38(42,43)44)24-10-5-3-6-11-24)29(34(45-30)25-12-9-13-26(20-25)37(39,40)41)23-47-18-14-27(15-19-47)48-16-7-4-8-17-48/h3,5-6,9-13,20-22,27,35H,4,7-8,14-19,23H2,1-2H3,(H,46,49)/t35-/m1/s1
InChIKeyPZRSJHFJFNCDAV-PGUFJCEWSA-N
MW762.82 g/mol
LogP7.82
Rot. Bonds9

About 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53377563) has the molecular formula C38H40F6N4O4S and a molecular weight of 762.82 g/mol. Its IUPAC name is 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53377563
Molecular FormulaC38H40F6N4O4S
Molecular Weight762.82 g/mol
Exact Mass762.27
IUPAC Name7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O
InChIInChI=1S/C38H40F6N4O4S/c1-52-31-22-30-28(21-32(31)53(2,50)51)33(36(49)46-35(38(42,43)44)24-10-5-3-6-11-24)29(34(45-30)25-12-9-13-26(20-25)37(39,40)41)23-47-18-14-27(15-19-47)48-16-7-4-8-17-48/h3,5-6,9-13,20-22,27,35H,4,7-8,14-19,23H2,1-2H3,(H,46,49)/t35-/m1/s1
InChIKeyPZRSJHFJFNCDAV-PGUFJCEWSA-N
XLogP7.82
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.82
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53377563) is 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O.
What is the InChIKey of 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is PZRSJHFJFNCDAV-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H40F6N4O4S/c1-52-31-22-30-28(21-32(31)53(2,50)51)33(36(49)46-35(38(42,43)44)24-10-5-3-6-11-24)29(34(45-30)25-12-9-13-26(20-25)37(39,40)41)23-47-18-14-27(15-19-47)48-16-7-4-8-17-48/h3,5-6,9-13,20-22,27,35H,4,7-8,14-19,23H2,1-2H3,(H,46,49)/t35-/m1/s1.
What are the key properties of 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 762.82 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53377563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).