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

C23H19Cl2F4N3O2 — CID 57489536

IUPACN-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
SMILESO=C(NC1CC1)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19Cl2F4N3O2/c24-17-7-15(8-18(25)20(17)26)22(23(27,28)29)9-19(31-34-22)13-3-1-12(2-4-13)14-10-32(11-14)21(33)30-16-5-6-16/h1-4,7-8,14,16H,5-6,9-11H2,(H,30,33)
InChIKeyVQZCCLWFNOXYTH-UHFFFAOYSA-N
MW516.32 g/mol
LogP5.99
Rot. Bonds4

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

N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (PubChem CID 57489536) has the molecular formula C23H19Cl2F4N3O2 and a molecular weight of 516.32 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
PubChem CID57489536
Molecular FormulaC23H19Cl2F4N3O2
Molecular Weight516.32 g/mol
Exact Mass515.08
IUPAC NameN-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
SMILESO=C(NC1CC1)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19Cl2F4N3O2/c24-17-7-15(8-18(25)20(17)26)22(23(27,28)29)9-19(31-34-22)13-3-1-12(2-4-13)14-10-32(11-14)21(33)30-16-5-6-16/h1-4,7-8,14,16H,5-6,9-11H2,(H,30,33)
InChIKeyVQZCCLWFNOXYTH-UHFFFAOYSA-N
XLogP5.99
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]phenylmethyl]-3-(2,2,2-trifluoroethyl)urea
CID 23634409
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide
CID 25182515
2-cyclopropyl-N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]acetamide
CID 53477082
Cyclopropyl(3-fluoro-3-(4-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)phenyl)azetidin-1-yl)methanone
CID 56650627
N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
CID 56650628
3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
CID 56650629
N-cyclopropyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
CID 56650630
2-cyclopropyl-1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 56650633
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2,2-difluoropropan-1-one
CID 56650975
3-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile
CID 56651299
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 56651300
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one
CID 56651303

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
The IUPAC name of N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (CID 57489536) is N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is O=C(NC1CC1)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
The InChIKey is VQZCCLWFNOXYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N3O2/c24-17-7-15(8-18(25)20(17)26)22(23(27,28)29)9-19(31-34-22)13-3-1-12(2-4-13)14-10-32(11-14)21(33)30-16-5-6-16/h1-4,7-8,14,16H,5-6,9-11H2,(H,30,33).
What are the key properties of N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide has a molecular weight of 516.32 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 57489536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).