3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

C22H25ClF3N3O3S2 — CID 59145096

About 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 59145096) has the molecular formula C22H25ClF3N3O3S2 and a molecular weight of 536.04 g/mol. Its IUPAC name is 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• PubChem CID: 59145096
• Molecular Formula: C22H25ClF3N3O3S2
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.10
• IUPAC Name: 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Cl)cc2C(F)(F)F)s1)C(=O)O
• InChI: InChI=1S/C22H25ClF3N3O3S2/c1-21(2,18(30)31)12-33-17-10-27-19(34-17)28-20(32)29(11-13-5-3-4-6-13)16-8-7-14(23)9-15(16)22(24,25)26/h7-10,13H,3-6,11-12H2,1-2H3,(H,30,31)(H,27,28,32)
• InChIKey: QIXPEUVMEMALBL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 59145096) is 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Cl)cc2C(F)(F)F)s1)C(=O)O.

What is the InChIKey of 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

The InChIKey is QIXPEUVMEMALBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O3S2/c1-21(2,18(30)31)12-33-17-10-27-19(34-17)28-20(32)29(11-13-5-3-4-6-13)16-8-7-14(23)9-15(16)22(24,25)26/h7-10,13H,3-6,11-12H2,1-2H3,(H,30,31)(H,27,28,32).

What are the key properties of 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 536.04 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59145096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).