4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid

C30H29ClF3N3O4 — CID 89121082

About 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid

4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid (PubChem CID 89121082) has the molecular formula C30H29ClF3N3O4 and a molecular weight of 588.03 g/mol. Its IUPAC name is 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
• PubChem CID: 89121082
• Molecular Formula: C30H29ClF3N3O4
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.18
• IUPAC Name: 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
• SMILES: Cc1cc(CN(C)c2ccc(OCC3C(c4c(C)cccc4Cl)=NOC3C3CC3)nc2C(F)(F)F)ccc1C(=O)O
• InChI: InChI=1S/C30H29ClF3N3O4/c1-16-5-4-6-22(31)25(16)26-21(27(41-36-26)19-8-9-19)15-40-24-12-11-23(28(35-24)30(32,33)34)37(3)14-18-7-10-20(29(38)39)17(2)13-18/h4-7,10-13,19,21,27H,8-9,14-15H2,1-3H3,(H,38,39)
• InChIKey: FRQGIWQMNTXBNG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?

The IUPAC name of 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid (CID 89121082) is 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(OCC3C(c4c(C)cccc4Cl)=NOC3C3CC3)nc2C(F)(F)F)ccc1C(=O)O.

What is the InChIKey of 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?

The InChIKey is FRQGIWQMNTXBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O4/c1-16-5-4-6-22(31)25(16)26-21(27(41-36-26)19-8-9-19)15-40-24-12-11-23(28(35-24)30(32,33)34)37(3)14-18-7-10-20(29(38)39)17(2)13-18/h4-7,10-13,19,21,27H,8-9,14-15H2,1-3H3,(H,38,39).

What are the key properties of 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid?

4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid has a molecular weight of 588.03 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 89121082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).