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

C29H31F6N3O3 — CID 42643905

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide (PubChem CID 42643905) 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-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 42643905
• 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-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide
• SMILES: CN1C(=O)COc2ccc(CN3CCC(CC4CC4)(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc21
• InChI: InChI=1S/C29H31F6N3O3/c1-37-23-12-19(4-5-24(23)41-17-25(37)39)16-38-8-6-27(7-9-38,14-18-2-3-18)26(40)36-15-20-10-21(28(30,31)32)13-22(11-20)29(33,34)35/h4-5,10-13,18H,2-3,6-9,14-17H2,1H3,(H,36,40)
• InChIKey: DUSUKFUBSZCUHZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide (CID 42643905) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide is CN1C(=O)COc2ccc(CN3CCC(CC4CC4)(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc21.

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

The InChIKey is DUSUKFUBSZCUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O3/c1-37-23-12-19(4-5-24(23)41-17-25(37)39)16-38-8-6-27(7-9-38,14-18-2-3-18)26(40)36-15-20-10-21(28(30,31)32)13-22(11-20)29(33,34)35/h4-5,10-13,18H,2-3,6-9,14-17H2,1H3,(H,36,40).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide has a molecular weight of 583.57 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 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-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 42643905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).