N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide

C29H27F4N7O3 — CID 162722140

About N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide

N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide (PubChem CID 162722140) has the molecular formula C29H27F4N7O3 and a molecular weight of 597.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide
• PubChem CID: 162722140
• Molecular Formula: C29H27F4N7O3
• Molecular Weight: 597.57 g/mol
• Exact Mass: 597.21
• IUPAC Name: N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide
• SMILES: O=C(NCC1CC1)C1CCCN(C(=O)c2ccc(-c3cn(Cc4c(F)cc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2)C1
• InChI: InChI=1S/C29H27F4N7O3/c30-22-10-20(27-36-37-28(43-27)25(32)33)11-23(31)21(22)14-40-15-24(35-38-40)17-5-7-18(8-6-17)29(42)39-9-1-2-19(13-39)26(41)34-12-16-3-4-16/h5-8,10-11,15-16,19,25H,1-4,9,12-14H2,(H,34,41)
• InChIKey: BOYCDVIPGWCMMN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 119.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide?

The IUPAC name of N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide (CID 162722140) is N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide?

The canonical SMILES for N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide is O=C(NCC1CC1)C1CCCN(C(=O)c2ccc(-c3cn(Cc4c(F)cc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2)C1.

What is the InChIKey of N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide?

The InChIKey is BOYCDVIPGWCMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O3/c30-22-10-20(27-36-37-28(43-27)25(32)33)11-23(31)21(22)14-40-15-24(35-38-40)17-5-7-18(8-6-17)29(42)39-9-1-2-19(13-39)26(41)34-12-16-3-4-16/h5-8,10-11,15-16,19,25H,1-4,9,12-14H2,(H,34,41).

What are the key properties of N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide?

N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide has a molecular weight of 597.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 162722140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).