N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide

C27H27F6N5O3 — CID 155730137

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide (PubChem CID 155730137) has the molecular formula C27H27F6N5O3 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide
• PubChem CID: 155730137
• Molecular Formula: C27H27F6N5O3
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide
• SMILES: CN(c1ccc(C(F)(F)F)cc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cc1F)C1CCN(C2COC2)CC1
• InChI: InChI=1S/C27H27F6N5O3/c1-36(19-6-8-37(9-7-19)20-13-40-14-20)22-5-4-18(27(31,32)33)11-23(22)38(15-39)12-17-3-2-16(10-21(17)28)25-34-35-26(41-25)24(29)30/h2-5,10-11,15,19-20,24H,6-9,12-14H2,1H3
• InChIKey: PEQQENBPGBRZRO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide (CID 155730137) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide is CN(c1ccc(C(F)(F)F)cc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cc1F)C1CCN(C2COC2)CC1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?

The InChIKey is PEQQENBPGBRZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N5O3/c1-36(19-6-8-37(9-7-19)20-13-40-14-20)22-5-4-18(27(31,32)33)11-23(22)38(15-39)12-17-3-2-16(10-21(17)28)25-34-35-26(41-25)24(29)30/h2-5,10-11,15,19-20,24H,6-9,12-14H2,1H3.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide has a molecular weight of 583.53 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 155730137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).