3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C24H23F4N3O2 — CID 74787244

IUPAC3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C=Cc2cccc(F)c2)CC1
InChIInChI=1S/C24H23F4N3O2/c1-33-15-22-29-20-14-17(24(26,27)28)6-7-21(20)31(22)19-9-11-30(12-10-19)23(32)8-5-16-3-2-4-18(25)13-16/h2-8,13-14,19H,9-12,15H2,1H3
InChIKeyZINDSURFGOWQQW-UHFFFAOYSA-N
MW461.46 g/mol
LogP5.22
Rot. Bonds5

About 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one

3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 74787244) has the molecular formula C24H23F4N3O2 and a molecular weight of 461.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID74787244
Molecular FormulaC24H23F4N3O2
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC Name3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C=Cc2cccc(F)c2)CC1
InChIInChI=1S/C24H23F4N3O2/c1-33-15-22-29-20-14-17(24(26,27)28)6-7-21(20)31(22)19-9-11-30(12-10-19)23(32)8-5-16-3-2-4-18(25)13-16/h2-8,13-14,19H,9-12,15H2,1H3
InChIKeyZINDSURFGOWQQW-UHFFFAOYSA-N
XLogP5.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-1-piperidin-4-yl-5-(trifluoromethyl)benzimidazole
CID 118759082
[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 118757725
N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 72689495
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
1-[4-[5-fluoro-2-[(2-methoxyphenyl)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26340007
cyclopropyl-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
CID 1084752
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55566732
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 74787244) is 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one is COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C=Cc2cccc(F)c2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZINDSURFGOWQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O2/c1-33-15-22-29-20-14-17(24(26,27)28)6-7-21(20)31(22)19-9-11-30(12-10-19)23(32)8-5-16-3-2-4-18(25)13-16/h2-8,13-14,19H,9-12,15H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 461.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 74787244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).