N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide

C23H26F2N6O — CID 134470729

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1-c1ccc(NC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H26F2N6O/c1-13-11-18(28-22-29-21(26)30-31-22)12-14(2)19(13)15-3-5-17(6-4-15)27-20(32)16-7-9-23(24,25)10-8-16/h3-6,11-12,16H,7-10H2,1-2H3,(H,27,32)(H4,26,28,29,30,31)
InChIKeyBUWABQYHPJMGHF-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.18
Rot. Bonds5

About N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 134470729) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID134470729
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1-c1ccc(NC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H26F2N6O/c1-13-11-18(28-22-29-21(26)30-31-22)12-14(2)19(13)15-3-5-17(6-4-15)27-20(32)16-7-9-23(24,25)10-8-16/h3-6,11-12,16H,7-10H2,1-2H3,(H,27,32)(H4,26,28,29,30,31)
InChIKeyBUWABQYHPJMGHF-UHFFFAOYSA-N
XLogP5.18
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
CID 158093956
methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate
CID 129132060
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
CID 85470468
tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
CID 134470493
N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]cyclopentanecarboxamide
CID 70518956
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
CID 90391408
3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472516
3-N-(4-methyl-3-nitrosophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129131953
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470278
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122296060

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide (CID 134470729) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1cc(Nc2n[nH]c(N)n2)cc(C)c1-c1ccc(NC(=O)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is BUWABQYHPJMGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-13-11-18(28-22-29-21(26)30-31-22)12-14(2)19(13)15-3-5-17(6-4-15)27-20(32)16-7-9-23(24,25)10-8-16/h3-6,11-12,16H,7-10H2,1-2H3,(H,27,32)(H4,26,28,29,30,31).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 134470729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).