3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C36H37F5N4O3S — CID 53476224

About 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53476224) has the molecular formula C36H37F5N4O3S and a molecular weight of 700.77 g/mol. Its IUPAC name is 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• PubChem CID: 53476224
• Molecular Formula: C36H37F5N4O3S
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.25
• IUPAC Name: 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• SMILES: C[C@H](NC(=O)c1c(CN2CCC(N3CCC(F)(F)C3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12)c1ccccc1
• InChI: InChI=1S/C36H37F5N4O3S/c1-23(24-7-4-3-5-8-24)42-34(46)32-29-20-28(49(2,47)48)11-12-31(29)43-33(25-9-6-10-26(19-25)36(39,40)41)30(32)21-44-16-13-27(14-17-44)45-18-15-35(37,38)22-45/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3,(H,42,46)/t23-/m0/s1
• InChIKey: QGQIMYJBQMPYLW-QHCPKHFHSA-N
• XLogP: 7.12
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

The IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53476224) is 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

What is the SMILES notation for 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

The canonical SMILES for 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCC(F)(F)C3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12)c1ccccc1.

What is the InChIKey of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

The InChIKey is QGQIMYJBQMPYLW-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H37F5N4O3S/c1-23(24-7-4-3-5-8-24)42-34(46)32-29-20-28(49(2,47)48)11-12-31(29)43-33(25-9-6-10-26(19-25)36(39,40)41)30(32)21-44-16-13-27(14-17-44)45-18-15-35(37,38)22-45/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3,(H,42,46)/t23-/m0/s1.

What are the key properties of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 700.77 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53476224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).