[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone

C20H27F3N4O — CID 119644305

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)nc(C(F)(F)F)n3C(C)C)CC1
InChIInChI=1S/C20H27F3N4O/c1-4-24-12-14-7-9-26(10-8-14)18(28)15-5-6-17-16(11-15)25-19(20(21,22)23)27(17)13(2)3/h5-6,11,13-14,24H,4,7-10,12H2,1-3H3
InChIKeyOIMUXIRWNVUBCG-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.10
Rot. Bonds5

About [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone

[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone (PubChem CID 119644305) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
PubChem CID119644305
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)nc(C(F)(F)F)n3C(C)C)CC1
InChIInChI=1S/C20H27F3N4O/c1-4-24-12-14-7-9-26(10-8-14)18(28)15-5-6-17-16(11-15)25-19(20(21,22)23)27(17)13(2)3/h5-6,11,13-14,24H,4,7-10,12H2,1-3H3
InChIKeyOIMUXIRWNVUBCG-UHFFFAOYSA-N
XLogP4.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119592842
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride
CID 120659671
[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 124726708
(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366163
[4-(ethylaminomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119647539
N-[(2R)-2-(ethylamino)propyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 120654134
N-(1-amino-2-cyclopropylpropan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119572382
2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 119198889
N-cyclohexyl-N-methyl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 58646263
1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 119533539
N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
N-[2-(aminomethyl)cyclohexyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119609318

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone (CID 119644305) is [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone is CCNCC1CCN(C(=O)c2ccc3c(c2)nc(C(F)(F)F)n3C(C)C)CC1.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
The InChIKey is OIMUXIRWNVUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-4-24-12-14-7-9-26(10-8-14)18(28)15-5-6-17-16(11-15)25-19(20(21,22)23)27(17)13(2)3/h5-6,11,13-14,24H,4,7-10,12H2,1-3H3.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone?
[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone has a molecular weight of 396.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 119644305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).