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

C23H22ClF3N2O4S — CID 45278857

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N2O4S/c1-13(30)10-17-12-19(22(31)28-16-5-7-18(8-6-16)34(3,32)33)14(2)29(17)21-9-4-15(24)11-20(21)23(25,26)27/h4-9,11-13,30H,10H2,1-3H3,(H,28,31)/t13-/m0/s1
InChIKeyFZPJYKNUNFUEGS-ZDUSSCGKSA-N
MW514.95 g/mol
LogP5.04
Rot. Bonds6

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45278857) has the molecular formula C23H22ClF3N2O4S and a molecular weight of 514.95 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45278857
Molecular FormulaC23H22ClF3N2O4S
Molecular Weight514.95 g/mol
Exact Mass514.09
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N2O4S/c1-13(30)10-17-12-19(22(31)28-16-5-7-18(8-6-16)34(3,32)33)14(2)29(17)21-9-4-15(24)11-20(21)23(25,26)27/h4-9,11-13,30H,10H2,1-3H3,(H,28,31)/t13-/m0/s1
InChIKeyFZPJYKNUNFUEGS-ZDUSSCGKSA-N
XLogP5.04
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45278857) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is FZPJYKNUNFUEGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4S/c1-13(30)10-17-12-19(22(31)28-16-5-7-18(8-6-16)34(3,32)33)14(2)29(17)21-9-4-15(24)11-20(21)23(25,26)27/h4-9,11-13,30H,10H2,1-3H3,(H,28,31)/t13-/m0/s1.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 514.95 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45278857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).