cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide

C17H21F3N4O — CID 118782599

IUPACcis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
SMILESCn1c(CNC(=O)[C@@H]2CCC[C@H](N)C2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H21F3N4O/c1-24-14-6-5-11(17(18,19)20)8-13(14)23-15(24)9-22-16(25)10-3-2-4-12(21)7-10/h5-6,8,10,12H,2-4,7,9,21H2,1H3,(H,22,25)/t10-,12+/m1/s1
InChIKeyMGSPTWBRZIZWQV-PWSUYJOCSA-N
MW354.38 g/mol
LogP2.73
Rot. Bonds3

About cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide

cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 118782599) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
PubChem CID118782599
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Namecis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
SMILESCn1c(CNC(=O)[C@@H]2CCC[C@H](N)C2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H21F3N4O/c1-24-14-6-5-11(17(18,19)20)8-13(14)23-15(24)9-22-16(25)10-3-2-4-12(21)7-10/h5-6,8,10,12H,2-4,7,9,21H2,1H3,(H,22,25)/t10-,12+/m1/s1
InChIKeyMGSPTWBRZIZWQV-PWSUYJOCSA-N
XLogP2.73
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(1-methylbenzimidazol-2-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119834834
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]oxolane-3-carboxamide
CID 118778674
(3R)-1-ethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 97151495
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclopropanamine
CID 80711654
3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]cyclohexan-1-amine
CID 81455528
3-amino-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119882360
3-amino-N-(5-fluoro-1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119816279
2-[(dimethylsulfamoylamino)methyl]-1-methyl-5-(trifluoromethyl)benzimidazole
CID 131948620
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 138808486
formic acid;N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]thian-3-amine
CID 154909430
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-4-pyrazol-1-ylbutanamide
CID 118775554
N-[2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethyl]cyclopropanamine
CID 81455530

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide (CID 118782599) is cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide is Cn1c(CNC(=O)[C@@H]2CCC[C@H](N)C2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is MGSPTWBRZIZWQV-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-24-14-6-5-11(17(18,19)20)8-13(14)23-15(24)9-22-16(25)10-3-2-4-12(21)7-10/h5-6,8,10,12H,2-4,7,9,21H2,1H3,(H,22,25)/t10-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 354.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118782599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).