1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one

C25H28FN3O3 — CID 42431117

IUPAC1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(n2c(-c3ccc(OC)c(OC)c3)nc3cc(F)ccc32)CC1
InChIInChI=1S/C25H28FN3O3/c1-4-5-6-24(30)28-13-11-19(12-14-28)29-21-9-8-18(26)16-20(21)27-25(29)17-7-10-22(31-2)23(15-17)32-3/h4,7-10,15-16,19H,1,5-6,11-14H2,2-3H3
InChIKeyWMVIAVAMYQSBDM-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.99
Rot. Bonds7

About 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one

1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one (PubChem CID 42431117) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one
PubChem CID42431117
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(n2c(-c3ccc(OC)c(OC)c3)nc3cc(F)ccc32)CC1
InChIInChI=1S/C25H28FN3O3/c1-4-5-6-24(30)28-13-11-19(12-14-28)29-21-9-8-18(26)16-20(21)27-25(29)17-7-10-22(31-2)23(15-17)32-3/h4,7-10,15-16,19H,1,5-6,11-14H2,2-3H3
InChIKeyWMVIAVAMYQSBDM-UHFFFAOYSA-N
XLogP4.99
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 42170487
1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 42272931
1-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 46081187
1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 42483792
1-[4-[5-fluoro-2-[(2-methoxyphenyl)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26340007
(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 42431537
(3S)-1-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
CID 92767945
1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42478959
(3,4-dimethylphenyl)-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 46091534
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
2-cyclopropyl-1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone
CID 46109112
(2,4-difluorophenyl)-[4-(5-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 1469473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one (CID 42431117) is 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC(n2c(-c3ccc(OC)c(OC)c3)nc3cc(F)ccc32)CC1.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one?
The InChIKey is WMVIAVAMYQSBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-4-5-6-24(30)28-13-11-19(12-14-28)29-21-9-8-18(26)16-20(21)27-25(29)17-7-10-22(31-2)23(15-17)32-3/h4,7-10,15-16,19H,1,5-6,11-14H2,2-3H3.
What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one?
1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one has a molecular weight of 437.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 42431117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).