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

C27H25N3O2 — CID 52949672

IUPAC1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESO=C(c1nc2ccccc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25N3O2/c31-25(17-14-19-12-15-21(16-13-19)20-7-2-1-3-8-20)30-18-6-11-24(30)26(32)27-28-22-9-4-5-10-23(22)29-27/h1-5,7-10,12-13,15-16,24H,6,11,14,17-18H2,(H,28,29)/t24-/m0/s1
InChIKeyCISOPDLTHUTCIT-DEOSSOPVSA-N
MW423.52 g/mol
LogP5.04
Rot. Bonds6

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

1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 52949672) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID52949672
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESO=C(c1nc2ccccc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25N3O2/c31-25(17-14-19-12-15-21(16-13-19)20-7-2-1-3-8-20)30-18-6-11-24(30)26(32)27-28-22-9-4-5-10-23(22)29-27/h1-5,7-10,12-13,15-16,24H,6,11,14,17-18H2,(H,28,29)/t24-/m0/s1
InChIKeyCISOPDLTHUTCIT-DEOSSOPVSA-N
XLogP5.04
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 52949672) is 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is O=C(c1nc2ccccc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is CISOPDLTHUTCIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N3O2/c31-25(17-14-19-12-15-21(16-13-19)20-7-2-1-3-8-20)30-18-6-11-24(30)26(32)27-28-22-9-4-5-10-23(22)29-27/h1-5,7-10,12-13,15-16,24H,6,11,14,17-18H2,(H,28,29)/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 423.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 52949672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).