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

C28H26ClFN2O4S — CID 58483018

IUPAC1-[4-chloro-2-(4-fluorophenyl)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)cc1-c1ccc(F)cc1
InChIInChI=1S/C28H26ClFN2O4S/c1-17(33)14-23-16-25(28(34)31-22-9-11-24(12-10-22)37(3,35)36)18(2)32(23)27-13-6-20(29)15-26(27)19-4-7-21(30)8-5-19/h4-13,15-17,33H,14H2,1-3H3,(H,31,34)/t17-/m0/s1
InChIKeyBIHJWEAEDWPKFD-KRWDZBQOSA-N
MW541.04 g/mol
LogP5.82
Rot. Bonds7

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

1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 58483018) has the molecular formula C28H26ClFN2O4S and a molecular weight of 541.04 g/mol. Its IUPAC name is 1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID58483018
Molecular FormulaC28H26ClFN2O4S
Molecular Weight541.04 g/mol
Exact Mass540.13
IUPAC Name1-[4-chloro-2-(4-fluorophenyl)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)cc1-c1ccc(F)cc1
InChIInChI=1S/C28H26ClFN2O4S/c1-17(33)14-23-16-25(28(34)31-22-9-11-24(12-10-22)37(3,35)36)18(2)32(23)27-13-6-20(29)15-26(27)19-4-7-21(30)8-5-19/h4-13,15-17,33H,14H2,1-3H3,(H,31,34)/t17-/m0/s1
InChIKeyBIHJWEAEDWPKFD-KRWDZBQOSA-N
XLogP5.82
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 55.82
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-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 58483018) is 1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-2-(4-fluorophenyl)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)cc1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is BIHJWEAEDWPKFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26ClFN2O4S/c1-17(33)14-23-16-25(28(34)31-22-9-11-24(12-10-22)37(3,35)36)18(2)32(23)27-13-6-20(29)15-26(27)19-4-7-21(30)8-5-19/h4-13,15-17,33H,14H2,1-3H3,(H,31,34)/t17-/m0/s1.
What are the key properties of 1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 541.04 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(4-fluorophenyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 58483018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).