N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C20H24F3N5O3 — CID 110163960

IUPACN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C20H24F3N5O3/c1-27(14-3-2-4-15(17(14)30)28-8-7-24-16(29)10-28)18(31)11-5-6-12-13(9-11)26-19(25-12)20(21,22)23/h5-6,9,14-15,17,30H,2-4,7-8,10H2,1H3,(H,24,29)(H,25,26)/t14-,15-,17-/m1/s1
InChIKeyBUQSFJPSPJHRRG-BFYDXBDKSA-N
MW439.44 g/mol
LogP1.37
Rot. Bonds3

About N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 110163960) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID110163960
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C20H24F3N5O3/c1-27(14-3-2-4-15(17(14)30)28-8-7-24-16(29)10-28)18(31)11-5-6-12-13(9-11)26-19(25-12)20(21,22)23/h5-6,9,14-15,17,30H,2-4,7-8,10H2,1H3,(H,24,29)(H,25,26)/t14-,15-,17-/m1/s1
InChIKeyBUQSFJPSPJHRRG-BFYDXBDKSA-N
XLogP1.37
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 175661571
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide
CID 110143784
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154639
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 164696167
N-methyl-N-(2-pyrazol-1-ylethyl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 74247171
N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 110163251
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 110163960) is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is CN(C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is BUQSFJPSPJHRRG-BFYDXBDKSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-27(14-3-2-4-15(17(14)30)28-8-7-24-16(29)10-28)18(31)11-5-6-12-13(9-11)26-19(25-12)20(21,22)23/h5-6,9,14-15,17,30H,2-4,7-8,10H2,1H3,(H,24,29)(H,25,26)/t14-,15-,17-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110163960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).