N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide

C29H31F6N3O4 — CID 87607377

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide (PubChem CID 87607377) has the molecular formula C29H31F6N3O4 and a molecular weight of 599.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 87607377
• Molecular Formula: C29H31F6N3O4
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide
• SMILES: O=C1COc2ccc(C(O)CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNCC3)cc2N1
• InChI: InChI=1S/C29H31F6N3O4/c30-28(31,32)20-9-18(10-21(12-20)29(33,34)35)14-38(26(41)27(13-17-1-2-17)5-7-36-8-6-27)15-23(39)19-3-4-24-22(11-19)37-25(40)16-42-24/h3-4,9-12,17,23,36,39H,1-2,5-8,13-16H2,(H,37,40)
• InChIKey: YEPHQDNTFNDUHH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide (CID 87607377) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide is O=C1COc2ccc(C(O)CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNCC3)cc2N1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is YEPHQDNTFNDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O4/c30-28(31,32)20-9-18(10-21(12-20)29(33,34)35)14-38(26(41)27(13-17-1-2-17)5-7-36-8-6-27)15-23(39)19-3-4-24-22(11-19)37-25(40)16-42-24/h3-4,9-12,17,23,36,39H,1-2,5-8,13-16H2,(H,37,40).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 599.57 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 87607377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).