1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one

C31H31F3N6O2S — CID 166344296

IUPAC1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCC(n5cc(-c6cccc(C(F)(F)F)c6)nn5)C4=O)CC3)s2)c(C)c1
InChIInChI=1S/C31H31F3N6O2S/c1-18-7-8-24(19(2)15-18)28-35-20(3)27(43-28)30(42)38-12-9-23(10-13-38)39-14-11-26(29(39)41)40-17-25(36-37-40)21-5-4-6-22(16-21)31(32,33)34/h4-8,15-17,23,26H,9-14H2,1-3H3
InChIKeyWVHLHSKPMLMVEL-UHFFFAOYSA-N
MW608.69 g/mol
LogP6.09
Rot. Bonds5

About 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one

1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one (PubChem CID 166344296) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one
PubChem CID166344296
Molecular FormulaC31H31F3N6O2S
Molecular Weight608.69 g/mol
Exact Mass608.22
IUPAC Name1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCC(n5cc(-c6cccc(C(F)(F)F)c6)nn5)C4=O)CC3)s2)c(C)c1
InChIInChI=1S/C31H31F3N6O2S/c1-18-7-8-24(19(2)15-18)28-35-20(3)27(43-28)30(42)38-12-9-23(10-13-38)39-14-11-26(29(39)41)40-17-25(36-37-40)21-5-4-6-22(16-21)31(32,33)34/h4-8,15-17,23,26H,9-14H2,1-3H3
InChIKeyWVHLHSKPMLMVEL-UHFFFAOYSA-N
XLogP6.09
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one (CID 166344296) is 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one is Cc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCC(n5cc(-c6cccc(C(F)(F)F)c6)nn5)C4=O)CC3)s2)c(C)c1.
What is the InChIKey of 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one?
The InChIKey is WVHLHSKPMLMVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-18-7-8-24(19(2)15-18)28-35-20(3)27(43-28)30(42)38-12-9-23(10-13-38)39-14-11-26(29(39)41)40-17-25(36-37-40)21-5-4-6-22(16-21)31(32,33)34/h4-8,15-17,23,26H,9-14H2,1-3H3.
What are the key properties of 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one?
1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one has a molecular weight of 608.69 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 166344296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).