N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide

C23H21ClF4N2O4S — CID 58483035

IUPACN-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(Cl)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H21ClF4N2O4S/c1-12(31)8-16-11-17(22(32)29-15-5-7-21(19(24)10-15)35(3,33)34)13(2)30(16)20-6-4-14(25)9-18(20)23(26,27)28/h4-7,9-12,31H,8H2,1-3H3,(H,29,32)/t12-/m0/s1
InChIKeyBQZPEDQQPSABQR-LBPRGKRZSA-N
MW532.94 g/mol
LogP5.18
Rot. Bonds6

About N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide

N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide (PubChem CID 58483035) has the molecular formula C23H21ClF4N2O4S and a molecular weight of 532.94 g/mol. Its IUPAC name is N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
PubChem CID58483035
Molecular FormulaC23H21ClF4N2O4S
Molecular Weight532.94 g/mol
Exact Mass532.08
IUPAC NameN-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(Cl)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H21ClF4N2O4S/c1-12(31)8-16-11-17(22(32)29-15-5-7-21(19(24)10-15)35(3,33)34)13(2)30(16)20-6-4-14(25)9-18(20)23(26,27)28/h4-7,9-12,31H,8H2,1-3H3,(H,29,32)/t12-/m0/s1
InChIKeyBQZPEDQQPSABQR-LBPRGKRZSA-N
XLogP5.18
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylsulfonylphenyl)-1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483026
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109698
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807746
1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide
CID 76800127
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol
CID 91199704
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide
CID 67448348
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate
CID 67376657
1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279096
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide (CID 58483035) is N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(Cl)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is BQZPEDQQPSABQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21ClF4N2O4S/c1-12(31)8-16-11-17(22(32)29-15-5-7-21(19(24)10-15)35(3,33)34)13(2)30(16)20-6-4-14(25)9-18(20)23(26,27)28/h4-7,9-12,31H,8H2,1-3H3,(H,29,32)/t12-/m0/s1.
What are the key properties of N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 532.94 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58483035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).