2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid

C27H27F3N4O4 — CID 89463843

About 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid

2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid (PubChem CID 89463843) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid
• PubChem CID: 89463843
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
• InChI: InChI=1S/C27H27F3N4O4/c1-2-23(26(36)37)34-16-19(14-32-34)25(35)33-21-9-6-17(7-10-21)12-18-4-3-5-22(13-18)38-24-11-8-20(15-31-24)27(28,29)30/h3-5,8,11-16,21,23H,2,6-7,9-10H2,1H3,(H,33,35)(H,36,37)/b17-12-
• InChIKey: BFHGGPONCRPISQ-ATVHPVEESA-N
• XLogP: 5.88
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid?

The IUPAC name of 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid (CID 89463843) is 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid.

What is the SMILES notation for 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid?

The canonical SMILES for 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1.

What is the InChIKey of 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid?

The InChIKey is BFHGGPONCRPISQ-ATVHPVEESA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-2-23(26(36)37)34-16-19(14-32-34)25(35)33-21-9-6-17(7-10-21)12-18-4-3-5-22(13-18)38-24-11-8-20(15-31-24)27(28,29)30/h3-5,8,11-16,21,23H,2,6-7,9-10H2,1H3,(H,33,35)(H,36,37)/b17-12-.

What are the key properties of 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid?

2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid has a molecular weight of 528.53 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 89463843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).