6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C38H40F6N4O3S — CID 53476333

IUPAC6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C38H40F6N4O3S/c1-24(2)52(50,51)29-13-14-32-30(22-29)33(36(49)46-35(38(42,43)44)25-9-4-3-5-10-25)31(23-47-19-15-28(16-20-47)48-17-6-7-18-48)34(45-32)26-11-8-12-27(21-26)37(39,40)41/h3-5,8-14,21-22,24,28,35H,6-7,15-20,23H2,1-2H3,(H,46,49)/t35-/m1/s1
InChIKeyLCEZBGFOIRTJFG-PGUFJCEWSA-N
MW746.82 g/mol
LogP8.20
Rot. Bonds9

About 6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53476333) has the molecular formula C38H40F6N4O3S and a molecular weight of 746.82 g/mol. Its IUPAC name is 6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53476333
Molecular FormulaC38H40F6N4O3S
Molecular Weight746.82 g/mol
Exact Mass746.27
IUPAC Name6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C38H40F6N4O3S/c1-24(2)52(50,51)29-13-14-32-30(22-29)33(36(49)46-35(38(42,43)44)25-9-4-3-5-10-25)31(23-47-19-15-28(16-20-47)48-17-6-7-18-48)34(45-32)26-11-8-12-27(21-26)37(39,40)41/h3-5,8-14,21-22,24,28,35H,6-7,15-20,23H2,1-2H3,(H,46,49)/t35-/m1/s1
InChIKeyLCEZBGFOIRTJFG-PGUFJCEWSA-N
XLogP8.20
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-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-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53476333) is 6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-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-propan-2-ylsulfonyl-3-[(4-pyrrolidin-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-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CC(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1.
What is the InChIKey of 6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is LCEZBGFOIRTJFG-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H40F6N4O3S/c1-24(2)52(50,51)29-13-14-32-30(22-29)33(36(49)46-35(38(42,43)44)25-9-4-3-5-10-25)31(23-47-19-15-28(16-20-47)48-17-6-7-18-48)34(45-32)26-11-8-12-27(21-26)37(39,40)41/h3-5,8-14,21-22,24,28,35H,6-7,15-20,23H2,1-2H3,(H,46,49)/t35-/m1/s1.
What are the key properties of 6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-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 746.82 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-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 53476333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).