methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate

C29H31ClF4N2O5 — CID 138700087

About methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate

methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate (PubChem CID 138700087) has the molecular formula C29H31ClF4N2O5 and a molecular weight of 599.02 g/mol. Its IUPAC name is methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate
• PubChem CID: 138700087
• Molecular Formula: C29H31ClF4N2O5
• Molecular Weight: 599.02 g/mol
• Exact Mass: 598.19
• IUPAC Name: methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate
• SMILES: COC(=O)C1COCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F
• InChI: InChI=1S/C29H31ClF4N2O5/c1-39-28(38)25-15-40-16-36(25)27(37)22-11-21(18-2-3-18)26(12-24(22)31)41-14-17-6-8-35(9-7-17)13-19-10-20(29(32,33)34)4-5-23(19)30/h4-5,10-12,17-18,25H,2-3,6-9,13-16H2,1H3
• InChIKey: QEGOOMAXOVRQTA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.02
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate?

The IUPAC name of methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate (CID 138700087) is methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate.

What is the SMILES notation for methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate?

The canonical SMILES for methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate is COC(=O)C1COCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F.

What is the InChIKey of methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate?

The InChIKey is QEGOOMAXOVRQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF4N2O5/c1-39-28(38)25-15-40-16-36(25)27(37)22-11-21(18-2-3-18)26(12-24(22)31)41-14-17-6-8-35(9-7-17)13-19-10-20(29(32,33)34)4-5-23(19)30/h4-5,10-12,17-18,25H,2-3,6-9,13-16H2,1H3.

What are the key properties of methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate?

methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 599.02 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 138700087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).