N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide

C32H38F6N6O3 — CID 159468711

IUPACN-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
SMILESCC(=O)N(C)c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1.CNc1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1
InChIInChI=1S/C17H20F3N3O2.C15H18F3N3O/c1-11(24)22(2)13-3-4-15-14(9-13)21-16(17(18,19)20)23(15)10-12-5-7-25-8-6-12;1-19-11-2-3-13-12(8-11)20-14(15(16,17)18)21(13)9-10-4-6-22-7-5-10/h3-4,9,12H,5-8,10H2,1-2H3;2-3,8,10,19H,4-7,9H2,1H3
InChIKeyLVNDFFIUAUPDAJ-UHFFFAOYSA-N
MW668.68 g/mol
LogP6.99
Rot. Bonds6

About N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide

N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide (PubChem CID 159468711) has the molecular formula C32H38F6N6O3 and a molecular weight of 668.68 g/mol. Its IUPAC name is N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide.

Molecular Properties

Compound NameN-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
PubChem CID159468711
Molecular FormulaC32H38F6N6O3
Molecular Weight668.68 g/mol
Exact Mass668.29
IUPAC NameN-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
SMILESCC(=O)N(C)c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1.CNc1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1
InChIInChI=1S/C17H20F3N3O2.C15H18F3N3O/c1-11(24)22(2)13-3-4-15-14(9-13)21-16(17(18,19)20)23(15)10-12-5-7-25-8-6-12;1-19-11-2-3-13-12(8-11)20-14(15(16,17)18)21(13)9-10-4-6-22-7-5-10/h3-4,9,12H,5-8,10H2,1-2H3;2-3,8,10,19H,4-7,9H2,1H3
InChIKeyLVNDFFIUAUPDAJ-UHFFFAOYSA-N
XLogP6.99
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 159730971
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
CID 150951193
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
N-methyl-N-[1-(oxan-4-ylmethyl)-2-(pyridin-2-ylmethyl)benzimidazol-5-yl]acetamide
CID 58836899
N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine
CID 143204190
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[3-hydroxy-4-[[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 11478105
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide
CID 157189595
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
The IUPAC name of N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide (CID 159468711) is N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide.
What is the SMILES notation for N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
The canonical SMILES for N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide is CC(=O)N(C)c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1.CNc1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1.
What is the InChIKey of N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
The InChIKey is LVNDFFIUAUPDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2.C15H18F3N3O/c1-11(24)22(2)13-3-4-15-14(9-13)21-16(17(18,19)20)23(15)10-12-5-7-25-8-6-12;1-19-11-2-3-13-12(8-11)20-14(15(16,17)18)21(13)9-10-4-6-22-7-5-10/h3-4,9,12H,5-8,10H2,1-2H3;2-3,8,10,19H,4-7,9H2,1H3.
What are the key properties of N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide has a molecular weight of 668.68 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide is sourced from PubChem (CID 159468711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).