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

C29H31F6N3O3 — CID 42644852

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide (PubChem CID 42644852) has the molecular formula C29H31F6N3O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[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)-1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 42644852
• Molecular Formula: C29H31F6N3O3
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide
• SMILES: O=C1COc2ccc(CCN3CCC(CC4CC4)(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2N1
• InChI: InChI=1S/C29H31F6N3O3/c30-28(31,32)21-11-20(12-22(14-21)29(33,34)35)16-36-26(40)27(15-19-1-2-19)6-9-38(10-7-27)8-5-18-3-4-24-23(13-18)37-25(39)17-41-24/h3-4,11-14,19H,1-2,5-10,15-17H2,(H,36,40)(H,37,39)
• InChIKey: HBXFWSBKJJODRN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[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)-1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide (CID 42644852) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[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)-1-[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)-1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide is O=C1COc2ccc(CCN3CCC(CC4CC4)(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2N1.

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

The InChIKey is HBXFWSBKJJODRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O3/c30-28(31,32)21-11-20(12-22(14-21)29(33,34)35)16-36-26(40)27(15-19-1-2-19)6-9-38(10-7-27)8-5-18-3-4-24-23(13-18)37-25(39)17-41-24/h3-4,11-14,19H,1-2,5-10,15-17H2,(H,36,40)(H,37,39).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 583.57 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 42644852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).