2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C27H28F4N4O6S2 — CID 59703763

IUPAC2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)cc1
InChIInChI=1S/C27H28F4N4O6S2/c1-3-4-17-5-7-18(8-6-17)14-32-24(36)21-15-34(26-33-16(2)23(42-26)25(37)38)11-12-35(21)43(39,40)22-10-9-19(13-20(22)28)41-27(29,30)31/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,32,36)(H,37,38)/t21-/m1/s1
InChIKeyFXWXPRGQKANPIZ-OAQYLSRUSA-N
MW644.67 g/mol
LogP4.34
Rot. Bonds10

About 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59703763) has the molecular formula C27H28F4N4O6S2 and a molecular weight of 644.67 g/mol. Its IUPAC name is 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59703763
Molecular FormulaC27H28F4N4O6S2
Molecular Weight644.67 g/mol
Exact Mass644.14
IUPAC Name2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)cc1
InChIInChI=1S/C27H28F4N4O6S2/c1-3-4-17-5-7-18(8-6-17)14-32-24(36)21-15-34(26-33-16(2)23(42-26)25(37)38)11-12-35(21)43(39,40)22-10-9-19(13-20(22)28)41-27(29,30)31/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,32,36)(H,37,38)/t21-/m1/s1
InChIKeyFXWXPRGQKANPIZ-OAQYLSRUSA-N
XLogP4.34
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59703763) is 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)cc1.
What is the InChIKey of 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FXWXPRGQKANPIZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28F4N4O6S2/c1-3-4-17-5-7-18(8-6-17)14-32-24(36)21-15-34(26-33-16(2)23(42-26)25(37)38)11-12-35(21)43(39,40)22-10-9-19(13-20(22)28)41-27(29,30)31/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,32,36)(H,37,38)/t21-/m1/s1.
What are the key properties of 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 644.67 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59703763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).