1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C23H23Cl2F3N4O2 — CID 45138750

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C23H23Cl2F3N4O2/c1-22(2,3)7-8-31(12-14-5-4-6-15(9-14)23(26,27)28)21(34)20-29-13-32(30-20)16-10-17(24)19(33)18(25)11-16/h4-6,9-11,13,33H,7-8,12H2,1-3H3
InChIKeyUGBAVXBYWSODEG-UHFFFAOYSA-N
MW515.36 g/mol
LogP6.38
Rot. Bonds6

About 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45138750) has the molecular formula C23H23Cl2F3N4O2 and a molecular weight of 515.36 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID45138750
Molecular FormulaC23H23Cl2F3N4O2
Molecular Weight515.36 g/mol
Exact Mass514.12
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C23H23Cl2F3N4O2/c1-22(2,3)7-8-31(12-14-5-4-6-15(9-14)23(26,27)28)21(34)20-29-13-32(30-20)16-10-17(24)19(33)18(25)11-16/h4-6,9-11,13,33H,7-8,12H2,1-3H3
InChIKeyUGBAVXBYWSODEG-UHFFFAOYSA-N
XLogP6.38
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(3,3-dimethylbutyl)-1,2,4-triazole-3-carboxamide
CID 45137388
3,5-dichloro-N-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2766762
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 11952389
N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide
CID 45138154
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
N-[2-(dimethylamino)ethyl]-4-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]benzamide
CID 42819855
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 60598768
1-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 58446392
3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide
CID 88930016
N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 24545214
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N-methyl-2-(2-methylimidazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 74238312

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 45138750) is 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is CC(C)(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UGBAVXBYWSODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N4O2/c1-22(2,3)7-8-31(12-14-5-4-6-15(9-14)23(26,27)28)21(34)20-29-13-32(30-20)16-10-17(24)19(33)18(25)11-16/h4-6,9-11,13,33H,7-8,12H2,1-3H3.
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 515.36 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)-N-(3,3-dimethylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45138750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).