3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one

C26H29N3O2 — CID 52947260

IUPAC3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C26H29N3O2/c1-18(2)22-17-27-26(28-22)25(31)23-9-6-16-29(23)24(30)15-12-19-10-13-21(14-11-19)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,17-18,23H,6,9,12,15-16H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyIUKIJGBFRJQSCH-QHCPKHFHSA-N
MW415.54 g/mol
LogP5.01
Rot. Bonds7

About 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one

3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 52947260) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID52947260
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C26H29N3O2/c1-18(2)22-17-27-26(28-22)25(31)23-9-6-16-29(23)24(30)15-12-19-10-13-21(14-11-19)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,17-18,23H,6,9,12,15-16H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyIUKIJGBFRJQSCH-QHCPKHFHSA-N
XLogP5.01
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 52947260) is 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one is CC(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1.
What is the InChIKey of 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is IUKIJGBFRJQSCH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18(2)22-17-27-26(28-22)25(31)23-9-6-16-29(23)24(30)15-12-19-10-13-21(14-11-19)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,17-18,23H,6,9,12,15-16H2,1-2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 415.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-1-[(2S)-2-(5-propan-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 52947260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).