1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide

C24H23ClF6N6O3S — CID 58673174

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide
SMILESCN(C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCN(S(C)(=O)=O)CC1)c1ccccc1Cl
InChIInChI=1S/C24H23ClF6N6O3S/c1-34(19-6-4-3-5-18(19)25)22(38)20-21(35-7-9-36(10-8-35)41(2,39)40)37(33-32-20)14-15-11-16(23(26,27)28)13-17(12-15)24(29,30)31/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyPHSTXPJPOCNFSY-UHFFFAOYSA-N
MW625.00 g/mol
LogP4.38
Rot. Bonds6

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide (PubChem CID 58673174) has the molecular formula C24H23ClF6N6O3S and a molecular weight of 625.00 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide
PubChem CID58673174
Molecular FormulaC24H23ClF6N6O3S
Molecular Weight625.00 g/mol
Exact Mass624.11
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide
SMILESCN(C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCN(S(C)(=O)=O)CC1)c1ccccc1Cl
InChIInChI=1S/C24H23ClF6N6O3S/c1-34(19-6-4-3-5-18(19)25)22(38)20-21(35-7-9-36(10-8-35)41(2,39)40)37(33-32-20)14-15-11-16(23(26,27)28)13-17(12-15)24(29,30)31/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyPHSTXPJPOCNFSY-UHFFFAOYSA-N
XLogP4.38
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.00
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorobenzyl)-6-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310367
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,6-dihydro-2H-pyridin-1-yl)triazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 44216223
3-(3-chlorophenyl)-6-(3-(trifluoromethyl)benzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 7159421
3-(4-Chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476051
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-(3-(2-fluorobenzyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)acetamide
CID 18553772
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
CID 10196004
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide
CID 10196713
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide
CID 10239828
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-5-thiomorpholin-4-yltriazole-4-carboxamide
CID 10289780
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide
CID 10289852
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)triazol-4-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 58673101
5-(4-Acetyl-piperazin-1-yl)-1-(3,5-bis-trifluoromethyl-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-chloro-benzyl)-methyl-amide
CID 58673102

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide (CID 58673174) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide is CN(C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCN(S(C)(=O)=O)CC1)c1ccccc1Cl.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide?
The InChIKey is PHSTXPJPOCNFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF6N6O3S/c1-34(19-6-4-3-5-18(19)25)22(38)20-21(35-7-9-36(10-8-35)41(2,39)40)37(33-32-20)14-15-11-16(23(26,27)28)13-17(12-15)24(29,30)31/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide has a molecular weight of 625.00 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide is sourced from PubChem (CID 58673174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).