chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid

C29H28Cl2F3N3O4 — CID 143907342

About chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid

chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid (PubChem CID 143907342) has the molecular formula C29H28Cl2F3N3O4 and a molecular weight of 610.46 g/mol. Its IUPAC name is chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid
• PubChem CID: 143907342
• Molecular Formula: C29H28Cl2F3N3O4
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.14
• IUPAC Name: chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid
• SMILES: CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1.CCl
• InChI: InChI=1S/C28H25ClF3N3O4.CH3Cl/c1-16(2)25-20(24(34-39-25)19-6-4-5-7-21(19)29)15-38-23-13-12-22(26(33-23)28(30,31)32)35(3)14-17-8-10-18(11-9-17)27(36)37;1-2/h4-13,16H,14-15H2,1-3H3,(H,36,37);1H3
• InChIKey: OWUBCUIGWPEDBU-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 88.69 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	610.46
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

The IUPAC name of chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid (CID 143907342) is chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid.

What is the SMILES notation for chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

The canonical SMILES for chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid is CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1.CCl.

What is the InChIKey of chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

The InChIKey is OWUBCUIGWPEDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4.CH3Cl/c1-16(2)25-20(24(34-39-25)19-6-4-5-7-21(19)29)15-38-23-13-12-22(26(33-23)28(30,31)32)35(3)14-17-8-10-18(11-9-17)27(36)37;1-2/h4-13,16H,14-15H2,1-3H3,(H,36,37);1H3.

What are the key properties of chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid has a molecular weight of 610.46 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;4-[[[6-[[3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 143907342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).