N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide

C22H16Cl2F3N3O2 — CID 44628297

IUPACN-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESN#Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CC1
InChIInChI=1S/C22H16Cl2F3N3O2/c23-17-6-16(7-18(24)8-17)21(22(25,26)27)9-19(30-32-21)13-3-4-14(15(5-13)10-28)11-29-20(31)12-1-2-12/h3-8,12H,1-2,9,11H2,(H,29,31)
InChIKeyWGQFZHPAUBCVLQ-UHFFFAOYSA-N
MW482.29 g/mol
LogP5.47
Rot. Bonds5

About N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 44628297) has the molecular formula C22H16Cl2F3N3O2 and a molecular weight of 482.29 g/mol. Its IUPAC name is N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID44628297
Molecular FormulaC22H16Cl2F3N3O2
Molecular Weight482.29 g/mol
Exact Mass481.06
IUPAC NameN-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESN#Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CC1
InChIInChI=1S/C22H16Cl2F3N3O2/c23-17-6-16(7-18(24)8-17)21(22(25,26)27)9-19(30-32-21)13-3-4-14(15(5-13)10-28)11-29-20(31)12-1-2-12/h3-8,12H,1-2,9,11H2,(H,29,31)
InChIKeyWGQFZHPAUBCVLQ-UHFFFAOYSA-N
XLogP5.47
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.29
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide (CID 44628297) is N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide is N#Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CC1.
What is the InChIKey of N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is WGQFZHPAUBCVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O2/c23-17-6-16(7-18(24)8-17)21(22(25,26)27)9-19(30-32-21)13-3-4-14(15(5-13)10-28)11-29-20(31)12-1-2-12/h3-8,12H,1-2,9,11H2,(H,29,31).
What are the key properties of N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 482.29 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 44628297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).