2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

C27H31F3N4O3S — CID 135171757

About 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (PubChem CID 135171757) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• PubChem CID: 135171757
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• SMILES: COC1CCC(N(CC(C)C)c2ccc(-c3ccccc3C(=O)O)cc2Nc2nc(C(F)(F)F)ns2)CC1
• InChI: InChI=1S/C27H31F3N4O3S/c1-16(2)15-34(18-9-11-19(37-3)12-10-18)23-13-8-17(20-6-4-5-7-21(20)24(35)36)14-22(23)31-26-32-25(33-38-26)27(28,29)30/h4-8,13-14,16,18-19H,9-12,15H2,1-3H3,(H,35,36)(H,31,32,33)
• InChIKey: IHGAQZRLMXDRTE-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (CID 135171757) is 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is COC1CCC(N(CC(C)C)c2ccc(-c3ccccc3C(=O)O)cc2Nc2nc(C(F)(F)F)ns2)CC1.

What is the InChIKey of 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The InChIKey is IHGAQZRLMXDRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-16(2)15-34(18-9-11-19(37-3)12-10-18)23-13-8-17(20-6-4-5-7-21(20)24(35)36)14-22(23)31-26-32-25(33-38-26)27(28,29)30/h4-8,13-14,16,18-19H,9-12,15H2,1-3H3,(H,35,36)(H,31,32,33).

What are the key properties of 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid has a molecular weight of 548.63 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 135171757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).