7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C37H40ClF3N4O4S — CID 53477252

IUPAC7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCS(=O)(=O)c1cc2c(C(=O)N[C@@H](C)c3ccccc3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1Cl
InChIInChI=1S/C37H40ClF3N4O4S/c1-3-50(47,48)33-21-29-32(22-31(33)38)43-35(26-10-7-11-27(20-26)37(39,40)41)30(34(29)36(46)42-24(2)25-8-5-4-6-9-25)23-44-14-12-28(13-15-44)45-16-18-49-19-17-45/h4-11,20-22,24,28H,3,12-19,23H2,1-2H3,(H,42,46)/t24-/m0/s1
InChIKeyPKILHDROTPXSRU-DEOSSOPVSA-N
MW729.27 g/mol
LogP7.16
Rot. Bonds9

About 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53477252) has the molecular formula C37H40ClF3N4O4S and a molecular weight of 729.27 g/mol. Its IUPAC name is 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53477252
Molecular FormulaC37H40ClF3N4O4S
Molecular Weight729.27 g/mol
Exact Mass728.24
IUPAC Name7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCS(=O)(=O)c1cc2c(C(=O)N[C@@H](C)c3ccccc3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1Cl
InChIInChI=1S/C37H40ClF3N4O4S/c1-3-50(47,48)33-21-29-32(22-31(33)38)43-35(26-10-7-11-27(20-26)37(39,40)41)30(34(29)36(46)42-24(2)25-8-5-4-6-9-25)23-44-14-12-28(13-15-44)45-16-18-49-19-17-45/h4-11,20-22,24,28H,3,12-19,23H2,1-2H3,(H,42,46)/t24-/m0/s1
InChIKeyPKILHDROTPXSRU-DEOSSOPVSA-N
XLogP7.16
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.27
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464444
7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 89368915
6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53465001
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
6-chloro-7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53465207
N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
CID 53465102
5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67418135
3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 123653229
methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate
CID 67384245
7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67384005
3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 89368916
6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 123372101

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53477252) is 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CCS(=O)(=O)c1cc2c(C(=O)N[C@@H](C)c3ccccc3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1Cl.
What is the InChIKey of 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is PKILHDROTPXSRU-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H40ClF3N4O4S/c1-3-50(47,48)33-21-29-32(22-31(33)38)43-35(26-10-7-11-27(20-26)37(39,40)41)30(34(29)36(46)42-24(2)25-8-5-4-6-9-25)23-44-14-12-28(13-15-44)45-16-18-49-19-17-45/h4-11,20-22,24,28H,3,12-19,23H2,1-2H3,(H,42,46)/t24-/m0/s1.
What are the key properties of 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 729.27 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53477252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).