1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

C27H24FN3O2 — CID 52944766

IUPAC1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESO=C(c1nc2ccc(F)cc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H24FN3O2/c28-21-13-14-22-23(17-21)30-27(29-22)26(33)24-7-4-16-31(24)25(32)15-10-18-8-11-20(12-9-18)19-5-2-1-3-6-19/h1-3,5-6,8-9,11-14,17,24H,4,7,10,15-16H2,(H,29,30)/t24-/m0/s1
InChIKeyJEXYCCXYPRCTMI-DEOSSOPVSA-N
MW441.51 g/mol
LogP5.18
Rot. Bonds6

About 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 52944766) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID52944766
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESO=C(c1nc2ccc(F)cc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H24FN3O2/c28-21-13-14-22-23(17-21)30-27(29-22)26(33)24-7-4-16-31(24)25(32)15-10-18-8-11-20(12-9-18)19-5-2-1-3-6-19/h1-3,5-6,8-9,11-14,17,24H,4,7,10,15-16H2,(H,29,30)/t24-/m0/s1
InChIKeyJEXYCCXYPRCTMI-DEOSSOPVSA-N
XLogP5.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 52944766) is 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is O=C(c1nc2ccc(F)cc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is JEXYCCXYPRCTMI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24FN3O2/c28-21-13-14-22-23(17-21)30-27(29-22)26(33)24-7-4-16-31(24)25(32)15-10-18-8-11-20(12-9-18)19-5-2-1-3-6-19/h1-3,5-6,8-9,11-14,17,24H,4,7,10,15-16H2,(H,29,30)/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 441.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 52944766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).