N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide

C26H23BrF5N3O5 — CID 90153622

About N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide

N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide (PubChem CID 90153622) has the molecular formula C26H23BrF5N3O5 and a molecular weight of 632.38 g/mol. Its IUPAC name is N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 90153622
• Molecular Formula: C26H23BrF5N3O5
• Molecular Weight: 632.38 g/mol
• Exact Mass: 631.07
• IUPAC Name: N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide
• SMILES: CN1CCC(C(=O)NC(=O)c2c(F)ccc(OC(CO)c3nc(-c4ccc(C(F)(F)F)cc4)c(Br)o3)c2F)CC1
• InChI: InChI=1S/C26H23BrF5N3O5/c1-35-10-8-14(9-11-35)23(37)34-24(38)19-16(28)6-7-17(20(19)29)39-18(12-36)25-33-21(22(27)40-25)13-2-4-15(5-3-13)26(30,31)32/h2-7,14,18,36H,8-12H2,1H3,(H,34,37,38)
• InChIKey: QCQUDPOYUKAXJL-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.38
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide (CID 90153622) is N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)NC(=O)c2c(F)ccc(OC(CO)c3nc(-c4ccc(C(F)(F)F)cc4)c(Br)o3)c2F)CC1.

What is the InChIKey of N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide?

The InChIKey is QCQUDPOYUKAXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF5N3O5/c1-35-10-8-14(9-11-35)23(37)34-24(38)19-16(28)6-7-17(20(19)29)39-18(12-36)25-33-21(22(27)40-25)13-2-4-15(5-3-13)26(30,31)32/h2-7,14,18,36H,8-12H2,1H3,(H,34,37,38).

What are the key properties of N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide?

N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 632.38 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzoyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 90153622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).