carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide

C33H34F3N3O6 — CID 68746378

About carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide

carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide (PubChem CID 68746378) has the molecular formula C33H34F3N3O6 and a molecular weight of 625.64 g/mol. Its IUPAC name is carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide.

Molecular Properties

• Compound Name: carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide
• PubChem CID: 68746378
• Molecular Formula: C33H34F3N3O6
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.24
• IUPAC Name: carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide
• SMILES: CCC(C(C(=O)Nc1cccc(CC2CC2)c1)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.O=C(O)O
• InChI: InChI=1S/C32H32F3N3O3.CH2O3/c1-2-27(32(33,34)35)29(30(40)36-26-10-6-7-23(18-26)17-21-11-12-21)24-15-13-22(14-16-24)19-38-28(39)20-41-31(37-38)25-8-4-3-5-9-25;2-1(3)4/h3-10,13-16,18,21,27,29H,2,11-12,17,19-20H2,1H3,(H,36,40);(H2,2,3,4)
• InChIKey: SCYAMYROSXOVEU-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.64
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide?

The IUPAC name of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide (CID 68746378) is carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide.

What is the SMILES notation for carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide?

The canonical SMILES for carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide is CCC(C(C(=O)Nc1cccc(CC2CC2)c1)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.O=C(O)O.

What is the InChIKey of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide?

The InChIKey is SCYAMYROSXOVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O3.CH2O3/c1-2-27(32(33,34)35)29(30(40)36-26-10-6-7-23(18-26)17-21-11-12-21)24-15-13-22(14-16-24)19-38-28(39)20-41-31(37-38)25-8-4-3-5-9-25;2-1(3)4/h3-10,13-16,18,21,27,29H,2,11-12,17,19-20H2,1H3,(H,36,40);(H2,2,3,4).

What are the key properties of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide?

carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide has a molecular weight of 625.64 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide is sourced from PubChem (CID 68746378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).