N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide

C23H19Cl3F3N3O2 — CID 66549231

IUPACN-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
SMILESO=C(NC1CC1)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19Cl3F3N3O2/c24-17-7-14(8-18(25)20(17)26)22(23(27,28)29)9-19(31-34-22)12-1-5-16(6-2-12)32-10-13(11-32)21(33)30-15-3-4-15/h1-2,5-8,13,15H,3-4,9-11H2,(H,30,33)
InChIKeyMBUBSFCVQGFCLZ-UHFFFAOYSA-N
MW532.78 g/mol
LogP5.94
Rot. Bonds5

About N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide

N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide (PubChem CID 66549231) has the molecular formula C23H19Cl3F3N3O2 and a molecular weight of 532.78 g/mol. Its IUPAC name is N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
PubChem CID66549231
Molecular FormulaC23H19Cl3F3N3O2
Molecular Weight532.78 g/mol
Exact Mass531.05
IUPAC NameN-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
SMILESO=C(NC1CC1)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19Cl3F3N3O2/c24-17-7-14(8-18(25)20(17)26)22(23(27,28)29)9-19(31-34-22)12-1-5-16(6-2-12)32-10-13(11-32)21(33)30-15-3-4-15/h1-2,5-8,13,15H,3-4,9-11H2,(H,30,33)
InChIKeyMBUBSFCVQGFCLZ-UHFFFAOYSA-N
XLogP5.94
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide (CID 66549231) is N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide is O=C(NC1CC1)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The InChIKey is MBUBSFCVQGFCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3F3N3O2/c24-17-7-14(8-18(25)20(17)26)22(23(27,28)29)9-19(31-34-22)12-1-5-16(6-2-12)32-10-13(11-32)21(33)30-15-3-4-15/h1-2,5-8,13,15H,3-4,9-11H2,(H,30,33).
What are the key properties of N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide has a molecular weight of 532.78 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 66549231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).