5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C24H24ClF3N2O4S — CID 45138956

IUPAC5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O4S/c1-13-20(23(32)29-17-6-8-18(9-7-17)35(4,33)34)12-30(14(2)15(3)31)22(13)19-10-5-16(25)11-21(19)24(26,27)28/h5-12,14-15,31H,1-4H3,(H,29,32)/t14-,15+/m1/s1
InChIKeyNHVGLTBLUNAPQE-CABCVRRESA-N
MW528.98 g/mol
LogP5.73
Rot. Bonds6

About 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45138956) has the molecular formula C24H24ClF3N2O4S and a molecular weight of 528.98 g/mol. Its IUPAC name is 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45138956
Molecular FormulaC24H24ClF3N2O4S
Molecular Weight528.98 g/mol
Exact Mass528.11
IUPAC Name5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H24ClF3N2O4S/c1-13-20(23(32)29-17-6-8-18(9-7-17)35(4,33)34)12-30(14(2)15(3)31)22(13)19-10-5-16(25)11-21(19)24(26,27)28/h5-12,14-15,31H,1-4H3,(H,29,32)/t14-,15+/m1/s1
InChIKeyNHVGLTBLUNAPQE-CABCVRRESA-N
XLogP5.73
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 25052023
CID 25052023
CID 45278857
CID 45278857
CID 45380783
CID 45380783
CID 156297788
CID 156297788
CID 156297809
CID 156297809
CID 156297823
CID 156297823
CID 156297824
CID 156297824
CID 11495801
CID 11495801
CID 25052024
CID 25052024
CID 45380782
CID 45380782
CID 45380876
CID 45380876
CID 58482989
CID 58482989

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45138956) is 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is NHVGLTBLUNAPQE-CABCVRRESA-N. The full InChI is InChI=1S/C24H24ClF3N2O4S/c1-13-20(23(32)29-17-6-8-18(9-7-17)35(4,33)34)12-30(14(2)15(3)31)22(13)19-10-5-16(25)11-21(19)24(26,27)28/h5-12,14-15,31H,1-4H3,(H,29,32)/t14-,15+/m1/s1.
What are the key properties of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 528.98 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45138956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).