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

C27H32FN3O3 — CID 42170487

IUPAC1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)cc1OC
InChIInChI=1S/C27H32FN3O3/c1-33-24-10-6-18(16-25(24)34-2)7-11-26(32)30-14-12-21(13-15-30)31-23-9-8-20(28)17-22(23)29-27(31)19-4-3-5-19/h6,8-10,16-17,19,21H,3-5,7,11-15H2,1-2H3
InChIKeyIYEKHYOSKUFXTH-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.26
Rot. Bonds7

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

1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 42170487) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID42170487
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)cc1OC
InChIInChI=1S/C27H32FN3O3/c1-33-24-10-6-18(16-25(24)34-2)7-11-26(32)30-14-12-21(13-15-30)31-23-9-8-20(28)17-22(23)29-27(31)19-4-3-5-19/h6,8-10,16-17,19,21H,3-5,7,11-15H2,1-2H3
InChIKeyIYEKHYOSKUFXTH-UHFFFAOYSA-N
XLogP5.26
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42478959
1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 42431117
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2,4-difluorobenzamide
CID 108566527
1-[4-[5-fluoro-2-[(2-methoxyphenyl)methyl]benzimidazol-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26340007
4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 22054664
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
3-(3,4-dimethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 47061048
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (CID 42170487) is 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)cc1OC.
What is the InChIKey of 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is IYEKHYOSKUFXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-33-24-10-6-18(16-25(24)34-2)7-11-26(32)30-14-12-21(13-15-30)31-23-9-8-20(28)17-22(23)29-27(31)19-4-3-5-19/h6,8-10,16-17,19,21H,3-5,7,11-15H2,1-2H3.
What are the key properties of 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 465.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 42170487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).