N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide

C26H30F3N8O2+ — CID 143628359

IUPACN-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide
SMILESCc1ncc(NC(=O)c2cc(-n3cncc3C)cc(C(F)(F)F)c2)cc1N1C=C(C(=O)NCC(C)(C)C)N[NH2+]1
InChIInChI=1S/C26H29F3N8O2/c1-15-10-30-14-36(15)20-7-17(6-18(8-20)26(27,28)29)23(38)33-19-9-22(16(2)31-11-19)37-12-21(34-35-37)24(39)32-13-25(3,4)5/h6-12,14,34-35H,13H2,1-5H3,(H,32,39)(H,33,38)/p+1
InChIKeyRDUYTERQKLPPIE-UHFFFAOYSA-O
MW543.57 g/mol
LogP2.96
Rot. Bonds6

About N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide

N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide (PubChem CID 143628359) has the molecular formula C26H30F3N8O2+ and a molecular weight of 543.57 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide
PubChem CID143628359
Molecular FormulaC26H30F3N8O2+
Molecular Weight543.57 g/mol
Exact Mass543.24
IUPAC NameN-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide
SMILESCc1ncc(NC(=O)c2cc(-n3cncc3C)cc(C(F)(F)F)c2)cc1N1C=C(C(=O)NCC(C)(C)C)N[NH2+]1
InChIInChI=1S/C26H29F3N8O2/c1-15-10-30-14-36(15)20-7-17(6-18(8-20)26(27,28)29)23(38)33-19-9-22(16(2)31-11-19)37-12-21(34-35-37)24(39)32-13-25(3,4)5/h6-12,14,34-35H,13H2,1-5H3,(H,32,39)(H,33,38)/p+1
InChIKeyRDUYTERQKLPPIE-UHFFFAOYSA-O
XLogP2.96
TPSA120.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
CID 67213701
tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 86606803
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3,5-bis(trifluoromethyl)benzamide
CID 46585508
3-(2-methylimidazol-1-yl)-N-[4-methyl-3-[3-methyl-6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 136630244
[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
CID 153485953
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69164277
5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]benzene-1,3-dicarboxamide
CID 69164404
3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 155689009
3-(4-methylimidazol-1-yl)-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155565320
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide
CID 176503649
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide (CID 143628359) is N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide is Cc1ncc(NC(=O)c2cc(-n3cncc3C)cc(C(F)(F)F)c2)cc1N1C=C(C(=O)NCC(C)(C)C)N[NH2+]1.
What is the InChIKey of N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide?
The InChIKey is RDUYTERQKLPPIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29F3N8O2/c1-15-10-30-14-36(15)20-7-17(6-18(8-20)26(27,28)29)23(38)33-19-9-22(16(2)31-11-19)37-12-21(34-35-37)24(39)32-13-25(3,4)5/h6-12,14,34-35H,13H2,1-5H3,(H,32,39)(H,33,38)/p+1.
What are the key properties of N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide?
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide is sourced from PubChem (CID 143628359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).