N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline

C23H25F3N6O — CID 145364918

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline
SMILESCC(C)(C)c1cc(NC=O)n[nH]1.CNc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C15H12F3N3.C8H13N3O/c1-19-11-3-5-12(6-4-11)21-9-20-13-8-10(15(16,17)18)2-7-14(13)21;1-8(2,3)6-4-7(9-5-12)11-10-6/h2-9,19H,1H3;4-5H,1-3H3,(H2,9,10,11,12)
InChIKeyALKYVRSPGRZPPP-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.36
Rot. Bonds4

About N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline

N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline (PubChem CID 145364918) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline
PubChem CID145364918
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline
SMILESCC(C)(C)c1cc(NC=O)n[nH]1.CNc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C15H12F3N3.C8H13N3O/c1-19-11-3-5-12(6-4-11)21-9-20-13-8-10(15(16,17)18)2-7-14(13)21;1-8(2,3)6-4-7(9-5-12)11-10-6/h2-9,19H,1H3;4-5H,1-3H3,(H2,9,10,11,12)
InChIKeyALKYVRSPGRZPPP-UHFFFAOYSA-N
XLogP5.36
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]formamide
CID 54189949
N-[4-(5-methoxybenzimidazol-1-yl)phenyl]formamide
CID 86676154
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424450
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
CID 175590345
4-tert-butyl-N-[(E)-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethenyl]benzamide
CID 2324477
1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 66794060
1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea
CID 137375423
1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate
CID 135741274
1-[2-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzimidazole
CID 44604521
5-tert-butyl-1-phenylbenzimidazole;9H-carbazole
CID 158745496
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
CID 130424469
5-tert-butyl-N-(4-fluorophenyl)-1H-pyrazol-3-amine
CID 68993437

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline (CID 145364918) is N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline is CC(C)(C)c1cc(NC=O)n[nH]1.CNc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
The InChIKey is ALKYVRSPGRZPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3.C8H13N3O/c1-19-11-3-5-12(6-4-11)21-9-20-13-8-10(15(16,17)18)2-7-14(13)21;1-8(2,3)6-4-7(9-5-12)11-10-6/h2-9,19H,1H3;4-5H,1-3H3,(H2,9,10,11,12).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline has a molecular weight of 458.49 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline is sourced from PubChem (CID 145364918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).