N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

C38H36ClF3N4O5S — CID 67556984

IUPACN-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)C(C)O
InChIInChI=1S/C38H36ClF3N4O5S/c1-24-35(36(39)45(3)44-24)52(50,51)43-21-22-46(37(49)31-15-13-29(14-16-31)30-17-19-32(20-18-30)38(40,41)42)33(34(48)25(2)47)23-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-20,25,33,43,47H,21-23H2,1-3H3/t25?,33-/m0/s1
InChIKeyZQSDYTIAGUCBFB-ZEWJHAJUSA-N
MW753.24 g/mol
LogP6.72
Rot. Bonds13

About N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 67556984) has the molecular formula C38H36ClF3N4O5S and a molecular weight of 753.24 g/mol. Its IUPAC name is N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID67556984
Molecular FormulaC38H36ClF3N4O5S
Molecular Weight753.24 g/mol
Exact Mass752.20
IUPAC NameN-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)C(C)O
InChIInChI=1S/C38H36ClF3N4O5S/c1-24-35(36(39)45(3)44-24)52(50,51)43-21-22-46(37(49)31-15-13-29(14-16-31)30-17-19-32(20-18-30)38(40,41)42)33(34(48)25(2)47)23-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-20,25,33,43,47H,21-23H2,1-3H3/t25?,33-/m0/s1
InChIKeyZQSDYTIAGUCBFB-ZEWJHAJUSA-N
XLogP6.72
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.24
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717794
2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
CID 58717700
CID 142862160
CID 142862160
(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717955
(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 11548993
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4216904
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
methyl (2S)-2-[[(2S)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717993
N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide
CID 175141161
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 3518610
5-chloro-N-(2-methoxy-5-phenylphenyl)-1,3-dimethylpyrazole-4-sulfonamide
CID 146545852
(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58717737

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 67556984) is N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)C(C)O.
What is the InChIKey of N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZQSDYTIAGUCBFB-ZEWJHAJUSA-N. The full InChI is InChI=1S/C38H36ClF3N4O5S/c1-24-35(36(39)45(3)44-24)52(50,51)43-21-22-46(37(49)31-15-13-29(14-16-31)30-17-19-32(20-18-30)38(40,41)42)33(34(48)25(2)47)23-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-20,25,33,43,47H,21-23H2,1-3H3/t25?,33-/m0/s1.
What are the key properties of N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 753.24 g/mol, XLogP of 6.72, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 67556984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).