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

C37H38F6N4O3S — CID 53475676

IUPAC6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCC3C(F)(F)F)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12)c1ccccc1
InChIInChI=1S/C37H38F6N4O3S/c1-23(24-8-4-3-5-9-24)44-35(48)33-29-21-28(51(2,49)50)13-14-31(29)45-34(25-10-6-11-26(20-25)36(38,39)40)30(33)22-46-18-15-27(16-19-46)47-17-7-12-32(47)37(41,42)43/h3-6,8-11,13-14,20-21,23,27,32H,7,12,15-19,22H2,1-2H3,(H,44,48)/t23-,32?/m0/s1
InChIKeyXKVQUETXCPJDMK-SZGIACGNSA-N
MW732.79 g/mol
LogP7.81
Rot. Bonds8

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

6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide (PubChem CID 53475676) has the molecular formula C37H38F6N4O3S and a molecular weight of 732.79 g/mol. Its IUPAC name is 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide
PubChem CID53475676
Molecular FormulaC37H38F6N4O3S
Molecular Weight732.79 g/mol
Exact Mass732.26
IUPAC Name6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCC3C(F)(F)F)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12)c1ccccc1
InChIInChI=1S/C37H38F6N4O3S/c1-23(24-8-4-3-5-9-24)44-35(48)33-29-21-28(51(2,49)50)13-14-31(29)45-34(25-10-6-11-26(20-25)36(38,39)40)30(33)22-46-18-15-27(16-19-46)47-17-7-12-32(47)37(41,42)43/h3-6,8-11,13-14,20-21,23,27,32H,7,12,15-19,22H2,1-2H3,(H,44,48)/t23-,32?/m0/s1
InChIKeyXKVQUETXCPJDMK-SZGIACGNSA-N
XLogP7.81
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide (CID 53475676) is 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCC3C(F)(F)F)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12)c1ccccc1.
What is the InChIKey of 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide?
The InChIKey is XKVQUETXCPJDMK-SZGIACGNSA-N. The full InChI is InChI=1S/C37H38F6N4O3S/c1-23(24-8-4-3-5-9-24)44-35(48)33-29-21-28(51(2,49)50)13-14-31(29)45-34(25-10-6-11-26(20-25)36(38,39)40)30(33)22-46-18-15-27(16-19-46)47-17-7-12-32(47)37(41,42)43/h3-6,8-11,13-14,20-21,23,27,32H,7,12,15-19,22H2,1-2H3,(H,44,48)/t23-,32?/m0/s1.
What are the key properties of 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide?
6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide has a molecular weight of 732.79 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]-3-[[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 53475676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).