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

C21H17Cl3F3N3O2 — CID 66549232

IUPACN-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
SMILESCNC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C21H17Cl3F3N3O2/c1-28-19(31)12-9-30(10-12)14-4-2-11(3-5-14)17-8-20(32-29-17,21(25,26)27)13-6-15(22)18(24)16(23)7-13/h2-7,12H,8-10H2,1H3,(H,28,31)
InChIKeyLNRMSRDWXWCWSH-UHFFFAOYSA-N
MW506.74 g/mol
LogP5.41
Rot. Bonds4

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

N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide (PubChem CID 66549232) has the molecular formula C21H17Cl3F3N3O2 and a molecular weight of 506.74 g/mol. Its IUPAC name is N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
PubChem CID66549232
Molecular FormulaC21H17Cl3F3N3O2
Molecular Weight506.74 g/mol
Exact Mass505.03
IUPAC NameN-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
SMILESCNC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C21H17Cl3F3N3O2/c1-28-19(31)12-9-30(10-12)14-4-2-11(3-5-14)17-8-20(32-29-17,21(25,26)27)13-6-15(22)18(24)16(23)7-13/h2-7,12H,8-10H2,1H3,(H,28,31)
InChIKeyLNRMSRDWXWCWSH-UHFFFAOYSA-N
XLogP5.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 55.41
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-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The IUPAC name of N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide (CID 66549232) is N-methyl-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-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide is CNC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The InChIKey is LNRMSRDWXWCWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3F3N3O2/c1-28-19(31)12-9-30(10-12)14-4-2-11(3-5-14)17-8-20(32-29-17,21(25,26)27)13-6-15(22)18(24)16(23)7-13/h2-7,12H,8-10H2,1H3,(H,28,31).
What are the key properties of N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide has a molecular weight of 506.74 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 66549232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).