N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide

C20H21F3N4OS — CID 143204100

IUPACN-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
SMILESCC(C)Cn1c(C(F)(F)F)nc2cc(N(C)Sc3ccc(NC=O)cc3)ccc21
InChIInChI=1S/C20H21F3N4OS/c1-13(2)11-27-18-9-6-15(10-17(18)25-19(27)20(21,22)23)26(3)29-16-7-4-14(5-8-16)24-12-28/h4-10,12-13H,11H2,1-3H3,(H,24,28)
InChIKeyKNCWHNQXSPORLB-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.42
Rot. Bonds7

About N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide

N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide (PubChem CID 143204100) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide.

Molecular Properties

Compound NameN-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
PubChem CID143204100
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
SMILESCC(C)Cn1c(C(F)(F)F)nc2cc(N(C)Sc3ccc(NC=O)cc3)ccc21
InChIInChI=1S/C20H21F3N4OS/c1-13(2)11-27-18-9-6-15(10-17(18)25-19(27)20(21,22)23)26(3)29-16-7-4-14(5-8-16)24-12-28/h4-10,12-13H,11H2,1-3H3,(H,24,28)
InChIKeyKNCWHNQXSPORLB-UHFFFAOYSA-N
XLogP5.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
CID 143204083
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
CID 143022229
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
N-methyl-1-(2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 143204096
2-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetic acid
CID 82142132
N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane
CID 143022152
N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143022021
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?
The IUPAC name of N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide (CID 143204100) is N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide.
What is the SMILES notation for N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?
The canonical SMILES for N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide is CC(C)Cn1c(C(F)(F)F)nc2cc(N(C)Sc3ccc(NC=O)cc3)ccc21.
What is the InChIKey of N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?
The InChIKey is KNCWHNQXSPORLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c1-13(2)11-27-18-9-6-15(10-17(18)25-19(27)20(21,22)23)26(3)29-16-7-4-14(5-8-16)24-12-28/h4-10,12-13H,11H2,1-3H3,(H,24,28).
What are the key properties of N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide?
N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide has a molecular weight of 422.48 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide is sourced from PubChem (CID 143204100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).