3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C23H22F3N3O — CID 71961230

IUPAC3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)22-27-19-8-4-5-9-20(19)29(22)16-18-12-14-28(15-13-18)21(30)11-10-17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyOZCJRYHYTDBVTM-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.01
Rot. Bonds4

About 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 71961230) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID71961230
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)22-27-19-8-4-5-9-20(19)29(22)16-18-12-14-28(15-13-18)21(30)11-10-17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyOZCJRYHYTDBVTM-UHFFFAOYSA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 71648730
5-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carbonyl]piperidin-2-one
CID 75120487
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753
1-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)benzimidazole
CID 16996768
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 3936300
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-(trifluoromethyl)benzimidazole
CID 97168523
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 27509574
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 99845654

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 71961230) is 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1.
What is the InChIKey of 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OZCJRYHYTDBVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)22-27-19-8-4-5-9-20(19)29(22)16-18-12-14-28(15-13-18)21(30)11-10-17-6-2-1-3-7-17/h1-11,18H,12-16H2.
What are the key properties of 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 413.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71961230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).