methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate

C29H22F9N3O4 — CID 11563674

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11563674) has the molecular formula C29H22F9N3O4 and a molecular weight of 647.49 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 11563674
• Molecular Formula: C29H22F9N3O4
• Molecular Weight: 647.49 g/mol
• Exact Mass: 647.15
• IUPAC Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2nc(C)no2)ccc1OC
• InChI: InChI=1S/C29H22F9N3O4/c1-15-39-25(45-40-15)17-4-7-24(43-2)23(11-17)22-6-5-19(27(30,31)32)10-18(22)14-41(26(42)44-3)13-16-8-20(28(33,34)35)12-21(9-16)29(36,37)38/h4-12H,13-14H2,1-3H3
• InChIKey: PXKBWINIYPPJST-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.49
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11563674) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2nc(C)no2)ccc1OC.

What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is PXKBWINIYPPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F9N3O4/c1-15-39-25(45-40-15)17-4-7-24(43-2)23(11-17)22-6-5-19(27(30,31)32)10-18(22)14-41(26(42)44-3)13-16-8-20(28(33,34)35)12-21(9-16)29(36,37)38/h4-12H,13-14H2,1-3H3.

What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 647.49 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11563674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).