4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid

C24H21ClF4N4O3S — CID 87861193

About 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 87861193) has the molecular formula C24H21ClF4N4O3S and a molecular weight of 556.97 g/mol. Its IUPAC name is 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 87861193
• Molecular Formula: C24H21ClF4N4O3S
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.10
• IUPAC Name: 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(NCC2CCC(C(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C24H21ClF4N4O3S/c25-17-8-14(10-31-20(17)30-9-12-4-6-13(7-5-12)22(35)36)21(34)33-23-32-18(11-37-23)15-2-1-3-16(19(15)26)24(27,28)29/h1-3,8,10-13H,4-7,9H2,(H,30,31)(H,35,36)(H,32,33,34)
• InChIKey: ZGEVYHRZCLVENZ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 87861193) is 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(NCC2CCC(C(=O)O)CC2)c(Cl)c1.

What is the InChIKey of 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is ZGEVYHRZCLVENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3S/c25-17-8-14(10-31-20(17)30-9-12-4-6-13(7-5-12)22(35)36)21(34)33-23-32-18(11-37-23)15-2-1-3-16(19(15)26)24(27,28)29/h1-3,8,10-13H,4-7,9H2,(H,30,31)(H,35,36)(H,32,33,34).

What are the key properties of 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 556.97 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87861193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).