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

C26H27N3O2 — CID 52948473

IUPAC3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESC=C(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C26H27N3O2/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/h3-5,7-8,10-11,13-14,17,23H,1,6,9,12,15-16H2,2H3,(H,27,28)/t23-/m0/s1
InChIKeyJUIMHHAPATYLIO-QHCPKHFHSA-N
MW413.52 g/mol
LogP4.92
Rot. Bonds7

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

3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 52948473) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID52948473
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESC=C(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C26H27N3O2/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/h3-5,7-8,10-11,13-14,17,23H,1,6,9,12,15-16H2,2H3,(H,27,28)/t23-/m0/s1
InChIKeyJUIMHHAPATYLIO-QHCPKHFHSA-N
XLogP4.92
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.92
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-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 52948473) is 3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-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-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one is C=C(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-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is JUIMHHAPATYLIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O2/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/h3-5,7-8,10-11,13-14,17,23H,1,6,9,12,15-16H2,2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
3-(4-phenylphenyl)-1-[(2S)-2-(5-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 413.52 g/mol, XLogP of 4.92, 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-prop-1-en-2-yl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 52948473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).