(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid

C24H29F3N2O4 — CID 118301878

About (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 118301878) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
• PubChem CID: 118301878
• Molecular Formula: C24H29F3N2O4
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.21
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
• SMILES: Cc1c(OC2CC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)C2)nn(C)c1C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O4/c1-13(23(30)31)20(16-7-8-16)17-5-4-6-18(11-17)32-12-15-9-19(10-15)33-22-14(2)21(24(25,26)27)29(3)28-22/h4-6,11,13,15-16,19-20H,7-10,12H2,1-3H3,(H,30,31)/t13-,15?,19?,20-/m0/s1
• InChIKey: OJVPJYZRARDCSJ-HSKMESGMSA-N
• XLogP: 5.20
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (CID 118301878) is (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid is Cc1c(OC2CC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)C2)nn(C)c1C(F)(F)F.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

The InChIKey is OJVPJYZRARDCSJ-HSKMESGMSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-13(23(30)31)20(16-7-8-16)17-5-4-6-18(11-17)32-12-15-9-19(10-15)33-22-14(2)21(24(25,26)27)29(3)28-22/h4-6,11,13,15-16,19-20H,7-10,12H2,1-3H3,(H,30,31)/t13-,15?,19?,20-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 466.50 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118301878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).