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

C25H24F3N3O2 — CID 52948472

IUPAC3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(c1ncc(CC(F)(F)F)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)15-20-16-29-24(30-20)23(33)21-7-4-14-31(21)22(32)13-10-17-8-11-19(12-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,16,21H,4,7,10,13-15H2,(H,29,30)/t21-/m0/s1
InChIKeyISACVKUBPAACPD-NRFANRHFSA-N
MW455.48 g/mol
LogP4.99
Rot. Bonds7

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

3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 52948472) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one
PubChem CID52948472
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(c1ncc(CC(F)(F)F)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)15-20-16-29-24(30-20)23(33)21-7-4-14-31(21)22(32)13-10-17-8-11-19(12-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,16,21H,4,7,10,13-15H2,(H,29,30)/t21-/m0/s1
InChIKeyISACVKUBPAACPD-NRFANRHFSA-N
XLogP4.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.99
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-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one (CID 52948472) is 3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one is O=C(c1ncc(CC(F)(F)F)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ISACVKUBPAACPD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c26-25(27,28)15-20-16-29-24(30-20)23(33)21-7-4-14-31(21)22(32)13-10-17-8-11-19(12-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,16,21H,4,7,10,13-15H2,(H,29,30)/t21-/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one?
3-(4-phenylphenyl)-1-[(2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 455.48 g/mol, XLogP of 4.99, 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-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbonyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 52948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).