[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone

C24H27F2N3O3 — CID 56563920

IUPAC[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(CCC2CCCCN2C(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1OC
InChIInChI=1S/C24H27F2N3O3/c1-31-20-11-7-15(13-21(20)32-2)6-9-17-5-3-4-12-29(17)24(30)16-8-10-18-19(14-16)28-23(27-18)22(25)26/h7-8,10-11,13-14,17,22H,3-6,9,12H2,1-2H3,(H,27,28)
InChIKeyUYXCSOPTFRXMNV-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.15
Rot. Bonds7

About [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone

[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 56563920) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID56563920
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(CCC2CCCCN2C(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1OC
InChIInChI=1S/C24H27F2N3O3/c1-31-20-11-7-15(13-21(20)32-2)6-9-17-5-3-4-12-29(17)24(30)16-8-10-18-19(14-16)28-23(27-18)22(25)26/h7-8,10-11,13-14,17,22H,3-6,9,12H2,1-2H3,(H,27,28)
InChIKeyUYXCSOPTFRXMNV-UHFFFAOYSA-N
XLogP5.15
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 95350745
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
2-(difluoromethyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 56561297
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone
CID 124687445
[2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 131919452
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643
(3-cyclobutylmorpholin-4-yl)-[2-(difluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 138002370

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone (CID 56563920) is [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone is COc1ccc(CCC2CCCCN2C(=O)c2ccc3nc(C(F)F)[nH]c3c2)cc1OC.
What is the InChIKey of [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is UYXCSOPTFRXMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-31-20-11-7-15(13-21(20)32-2)6-9-17-5-3-4-12-29(17)24(30)16-8-10-18-19(14-16)28-23(27-18)22(25)26/h7-8,10-11,13-14,17,22H,3-6,9,12H2,1-2H3,(H,27,28).
What are the key properties of [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone?
[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 443.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 56563920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).