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

C28H29F6N3O3 — CID 42643904

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 42643904) has the molecular formula C28H29F6N3O3 and a molecular weight of 569.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 42643904
• Molecular Formula: C28H29F6N3O3
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide
• SMILES: Cn1c(=O)oc2ccc(CN3CCC(CC4CC4)(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc21
• InChI: InChI=1S/C28H29F6N3O3/c1-36-22-12-18(4-5-23(22)40-25(36)39)16-37-8-6-26(7-9-37,14-17-2-3-17)24(38)35-15-19-10-20(27(29,30)31)13-21(11-19)28(32,33)34/h4-5,10-13,17H,2-3,6-9,14-16H2,1H3,(H,35,38)
• InChIKey: VCCZYSQKCNCWAZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide (CID 42643904) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide is Cn1c(=O)oc2ccc(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-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide?

The InChIKey is VCCZYSQKCNCWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N3O3/c1-36-22-12-18(4-5-23(22)40-25(36)39)16-37-8-6-26(7-9-37,14-17-2-3-17)24(38)35-15-19-10-20(27(29,30)31)13-21(11-19)28(32,33)34/h4-5,10-13,17H,2-3,6-9,14-16H2,1H3,(H,35,38).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 569.55 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 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)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 42643904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).