methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate

C34H29Cl2F3N4O5 — CID 134480372

About methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate

methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate (PubChem CID 134480372) has the molecular formula C34H29Cl2F3N4O5 and a molecular weight of 701.53 g/mol. Its IUPAC name is methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate
• PubChem CID: 134480372
• Molecular Formula: C34H29Cl2F3N4O5
• Molecular Weight: 701.53 g/mol
• Exact Mass: 700.15
• IUPAC Name: methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)N2C3CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC2C3)cc1-c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C34H29Cl2F3N4O5/c1-46-32(44)23-9-8-19(11-24(23)18-7-10-28(40-15-18)34(37,38)39)41-33(45)43-20-12-21(43)14-22(13-20)47-16-25-30(42-48-31(25)17-5-6-17)29-26(35)3-2-4-27(29)36/h2-4,7-11,15,17,20-22H,5-6,12-14,16H2,1H3,(H,41,45)
• InChIKey: SZRCLQCVDPVHOA-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.53
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate?

The IUPAC name of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate (CID 134480372) is methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate?

The canonical SMILES for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate is COC(=O)c1ccc(NC(=O)N2C3CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC2C3)cc1-c1ccc(C(F)(F)F)nc1.

What is the InChIKey of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate?

The InChIKey is SZRCLQCVDPVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2F3N4O5/c1-46-32(44)23-9-8-19(11-24(23)18-7-10-28(40-15-18)34(37,38)39)41-33(45)43-20-12-21(43)14-22(13-20)47-16-25-30(42-48-31(25)17-5-6-17)29-26(35)3-2-4-27(29)36/h2-4,7-11,15,17,20-22H,5-6,12-14,16H2,1H3,(H,41,45).

What are the key properties of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate?

methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate has a molecular weight of 701.53 g/mol, XLogP of 8.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 134480372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).