trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide

C17H21F3N4O — CID 90261937

IUPACtrans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
SMILESCc1cc(C(F)(F)F)c2nc(CNC(=O)[C@H]3CCCC[C@@H]3N)[nH]c2c1
InChIInChI=1S/C17H21F3N4O/c1-9-6-11(17(18,19)20)15-13(7-9)23-14(24-15)8-22-16(25)10-4-2-3-5-12(10)21/h6-7,10,12H,2-5,8,21H2,1H3,(H,22,25)(H,23,24)/t10-,12-/m0/s1
InChIKeyCCXFIQFTANSEQK-JQWIXIFHSA-N
MW354.38 g/mol
LogP3.02
Rot. Bonds3

About trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide

trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 90261937) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
PubChem CID90261937
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Nametrans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
SMILESCc1cc(C(F)(F)F)c2nc(CNC(=O)[C@H]3CCCC[C@@H]3N)[nH]c2c1
InChIInChI=1S/C17H21F3N4O/c1-9-6-11(17(18,19)20)15-13(7-9)23-14(24-15)8-22-16(25)10-4-2-3-5-12(10)21/h6-7,10,12H,2-5,8,21H2,1H3,(H,22,25)(H,23,24)/t10-,12-/m0/s1
InChIKeyCCXFIQFTANSEQK-JQWIXIFHSA-N
XLogP3.02
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide (CID 90261937) is trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide is Cc1cc(C(F)(F)F)c2nc(CNC(=O)[C@H]3CCCC[C@@H]3N)[nH]c2c1.
What is the InChIKey of trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is CCXFIQFTANSEQK-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-9-6-11(17(18,19)20)15-13(7-9)23-14(24-15)8-22-16(25)10-4-2-3-5-12(10)21/h6-7,10,12H,2-5,8,21H2,1H3,(H,22,25)(H,23,24)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide?
trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 354.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-amino-N-[[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).