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

C42H41F6N5O2 — CID 53464874

IUPAC6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCOc1ncccc1-c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C42H41F6N5O2/c1-55-40-32(14-9-19-49-40)28-15-16-35-33(25-28)36(39(54)51-38(42(46,47)48)27-10-4-2-5-11-27)34(37(50-35)29-12-8-13-30(24-29)41(43,44)45)26-52-22-17-31(18-23-52)53-20-6-3-7-21-53/h2,4-5,8-16,19,24-25,31,38H,3,6-7,17-18,20-23,26H2,1H3,(H,51,54)/t38-/m1/s1
InChIKeyPZKXGANZEZCASB-KXQOOQHDSA-N
MW761.81 g/mol
LogP9.47
Rot. Bonds9

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

6-(2-methoxy-3-pyridinyl)-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 53464874) has the molecular formula C42H41F6N5O2 and a molecular weight of 761.81 g/mol. Its IUPAC name is 6-(2-methoxy-3-pyridinyl)-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 Name6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53464874
Molecular FormulaC42H41F6N5O2
Molecular Weight761.81 g/mol
Exact Mass761.32
IUPAC Name6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCOc1ncccc1-c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C42H41F6N5O2/c1-55-40-32(14-9-19-49-40)28-15-16-35-33(25-28)36(39(54)51-38(42(46,47)48)27-10-4-2-5-11-27)34(37(50-35)29-12-8-13-30(24-29)41(43,44)45)26-52-22-17-31(18-23-52)53-20-6-3-7-21-53/h2,4-5,8-16,19,24-25,31,38H,3,6-7,17-18,20-23,26H2,1H3,(H,51,54)/t38-/m1/s1
InChIKeyPZKXGANZEZCASB-KXQOOQHDSA-N
XLogP9.47
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-3-pyridinyl)-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 6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53464874) is 6-(2-methoxy-3-pyridinyl)-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 6-(2-methoxy-3-pyridinyl)-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 6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is COc1ncccc1-c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1.
What is the InChIKey of 6-(2-methoxy-3-pyridinyl)-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 PZKXGANZEZCASB-KXQOOQHDSA-N. The full InChI is InChI=1S/C42H41F6N5O2/c1-55-40-32(14-9-19-49-40)28-15-16-35-33(25-28)36(39(54)51-38(42(46,47)48)27-10-4-2-5-11-27)34(37(50-35)29-12-8-13-30(24-29)41(43,44)45)26-52-22-17-31(18-23-52)53-20-6-3-7-21-53/h2,4-5,8-16,19,24-25,31,38H,3,6-7,17-18,20-23,26H2,1H3,(H,51,54)/t38-/m1/s1.
What are the key properties of 6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
6-(2-methoxy-3-pyridinyl)-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 761.81 g/mol, XLogP of 9.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-3-pyridinyl)-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 53464874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).