N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C28H34F3N3O4 — CID 46836391

About N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836391) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 46836391
• Molecular Formula: C28H34F3N3O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• SMILES: CC1CCN(Cc2cc(C3CCCC3)c(O)cc2NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)CC1
• InChI: InChI=1S/C28H34F3N3O4/c1-17-8-10-34(11-9-17)16-19-12-21(18-4-2-3-5-18)24(35)14-22(19)33-27(36)26-15-32-23-13-20(38-28(29,30)31)6-7-25(23)37-26/h6-7,12-14,17-18,26,32,35H,2-5,8-11,15-16H2,1H3,(H,33,36)
• InChIKey: NXWDGPMHWFNSFN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836391) is N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CC1CCN(Cc2cc(C3CCCC3)c(O)cc2NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)CC1.

What is the InChIKey of N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The InChIKey is NXWDGPMHWFNSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-17-8-10-34(11-9-17)16-19-12-21(18-4-2-3-5-18)24(35)14-22(19)33-27(36)26-15-32-23-13-20(38-28(29,30)31)6-7-25(23)37-26/h6-7,12-14,17-18,26,32,35H,2-5,8-11,15-16H2,1H3,(H,33,36).

What are the key properties of N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).