1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea

C22H18Cl2F6N4O2 — CID 87278627

IUPAC1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea
SMILESC/C(=N/NC(=O)NC(F)(F)CF)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H18Cl2F6N4O2/c1-11-5-13(3-4-17(11)12(2)32-33-19(35)31-21(26,27)10-25)18-9-20(36-34-18,22(28,29)30)14-6-15(23)8-16(24)7-14/h3-8H,9-10H2,1-2H3,(H2,31,33,35)/b32-12-
InChIKeyOZUVDVRPEGCNFL-ULTCEKQJSA-N
MW555.31 g/mol
LogP6.47
Rot. Bonds6

About 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea

1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea (PubChem CID 87278627) has the molecular formula C22H18Cl2F6N4O2 and a molecular weight of 555.31 g/mol. Its IUPAC name is 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea
PubChem CID87278627
Molecular FormulaC22H18Cl2F6N4O2
Molecular Weight555.31 g/mol
Exact Mass554.07
IUPAC Name1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea
SMILESC/C(=N/NC(=O)NC(F)(F)CF)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H18Cl2F6N4O2/c1-11-5-13(3-4-17(11)12(2)32-33-19(35)31-21(26,27)10-25)18-9-20(36-34-18,22(28,29)30)14-6-15(23)8-16(24)7-14/h3-8H,9-10H2,1-2H3,(H2,31,33,35)/b32-12-
InChIKeyOZUVDVRPEGCNFL-ULTCEKQJSA-N
XLogP6.47
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.31
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea?
The IUPAC name of 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea (CID 87278627) is 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea is C/C(=N/NC(=O)NC(F)(F)CF)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea?
The InChIKey is OZUVDVRPEGCNFL-ULTCEKQJSA-N. The full InChI is InChI=1S/C22H18Cl2F6N4O2/c1-11-5-13(3-4-17(11)12(2)32-33-19(35)31-21(26,27)10-25)18-9-20(36-34-18,22(28,29)30)14-6-15(23)8-16(24)7-14/h3-8H,9-10H2,1-2H3,(H2,31,33,35)/b32-12-.
What are the key properties of 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea?
1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea has a molecular weight of 555.31 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethylideneamino]-3-(1,1,2-trifluoroethyl)urea is sourced from PubChem (CID 87278627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).