1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea

C20H15Cl2F6N3O2 — CID 23634409

IUPAC1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)NCC(F)(F)F
InChIInChI=1S/C20H15Cl2F6N3O2/c21-14-5-13(6-15(22)7-14)18(20(26,27)28)8-16(31-33-18)12-3-1-11(2-4-12)9-29-17(32)30-10-19(23,24)25/h1-7H,8-10H2,(H2,29,30,32)
InChIKeyLGVWHGBQVRLRMT-UHFFFAOYSA-N
MW514.25 g/mol
LogP5.94
Rot. Bonds5

About 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea

1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 23634409) has the molecular formula C20H15Cl2F6N3O2 and a molecular weight of 514.25 g/mol. Its IUPAC name is 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID23634409
Molecular FormulaC20H15Cl2F6N3O2
Molecular Weight514.25 g/mol
Exact Mass513.04
IUPAC Name1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)NCC(F)(F)F
InChIInChI=1S/C20H15Cl2F6N3O2/c21-14-5-13(6-15(22)7-14)18(20(26,27)28)8-16(31-33-18)12-3-1-11(2-4-12)9-29-17(32)30-10-19(23,24)25/h1-7H,8-10H2,(H2,29,30,32)
InChIKeyLGVWHGBQVRLRMT-UHFFFAOYSA-N
XLogP5.94
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.25
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea (CID 23634409) is 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)NCC(F)(F)F.
What is the InChIKey of 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LGVWHGBQVRLRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F6N3O2/c21-14-5-13(6-15(22)7-14)18(20(26,27)28)8-16(31-33-18)12-3-1-11(2-4-12)9-29-17(32)30-10-19(23,24)25/h1-7H,8-10H2,(H2,29,30,32).
What are the key properties of 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 514.25 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 23634409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).