N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C20H27F3N4O — CID 94494989

IUPACN-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H27F3N4O/c1-3-13(2)17(18-24-15-6-4-5-7-16(15)25-18)26-19(28)14-8-10-27(11-9-14)12-20(21,22)23/h4-7,13-14,17H,3,8-12H2,1-2H3,(H,24,25)(H,26,28)/t13-,17+/m0/s1
InChIKeyRAHUXSUECVKHNO-SUMWQHHRSA-N
MW396.46 g/mol
LogP4.04
Rot. Bonds6

About N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 94494989) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID94494989
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC NameN-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H27F3N4O/c1-3-13(2)17(18-24-15-6-4-5-7-16(15)25-18)26-19(28)14-8-10-27(11-9-14)12-20(21,22)23/h4-7,13-14,17H,3,8-12H2,1-2H3,(H,24,25)(H,26,28)/t13-,17+/m0/s1
InChIKeyRAHUXSUECVKHNO-SUMWQHHRSA-N
XLogP4.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 146121702
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 75495508
(4S)-N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-oxoimidazolidine-4-carboxamide
CID 97095652
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-morpholin-4-ylacetamide
CID 97341345
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 55344804
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598
1-acetyl-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]piperidine-4-carboxamide
CID 9116736
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2,3-dichlorobenzamide
CID 55862922

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 94494989) is N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CC[C@H](C)[C@@H](NC(=O)C1CCN(CC(F)(F)F)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is RAHUXSUECVKHNO-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-3-13(2)17(18-24-15-6-4-5-7-16(15)25-18)26-19(28)14-8-10-27(11-9-14)12-20(21,22)23/h4-7,13-14,17H,3,8-12H2,1-2H3,(H,24,25)(H,26,28)/t13-,17+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 94494989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).