N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H24F3N3O4 — CID 175165550

About N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 175165550) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 175165550
• Molecular Formula: C27H24F3N3O4
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)O[C@]1(CCCOC1)CC(=O)N2
• InChI: InChI=1S/C27H24F3N3O4/c1-16-3-5-19(32-25(35)18-7-9-31-23(12-18)27(28,29)30)13-20(16)17-4-6-21-22(11-17)37-26(14-24(34)33-21)8-2-10-36-15-26/h3-7,9,11-13H,2,8,10,14-15H2,1H3,(H,32,35)(H,33,34)/t26-/m1/s1
• InChIKey: YPOQDYKJKRPBRO-AREMUKBSSA-N
• XLogP: 5.60
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 175165550) is N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)O[C@]1(CCCOC1)CC(=O)N2.

What is the InChIKey of N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is YPOQDYKJKRPBRO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-16-3-5-19(32-25(35)18-7-9-31-23(12-18)27(28,29)30)13-20(16)17-4-6-21-22(11-17)37-26(14-24(34)33-21)8-2-10-36-15-26/h3-7,9,11-13H,2,8,10,14-15H2,1H3,(H,32,35)(H,33,34)/t26-/m1/s1.

What are the key properties of N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(2R)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 175165550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).