[1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide

C25H20ClF7N4O — CID 123940902

IUPAC[1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide
SMILESCC(C)/C(=N\C#N)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1
InChIInChI=1S/C25H20ClF7N4O/c1-14(2)21(35-13-34)37-11-22(27,12-37)16-5-3-15(4-6-16)20-10-23(38-36-20,25(31,32)33)17-7-8-19(26)18(9-17)24(28,29)30/h3-10,14,36H,11-12H2,1-2H3/b35-21+
InChIKeyUHAVZUUGNVDCSS-XICOUIIWSA-N
MW560.90 g/mol
LogP6.71
Rot. Bonds4

About [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide

[1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide (PubChem CID 123940902) has the molecular formula C25H20ClF7N4O and a molecular weight of 560.90 g/mol. Its IUPAC name is [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide.

Molecular Properties

Compound Name[1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide
PubChem CID123940902
Molecular FormulaC25H20ClF7N4O
Molecular Weight560.90 g/mol
Exact Mass560.12
IUPAC Name[1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide
SMILESCC(C)/C(=N\C#N)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1
InChIInChI=1S/C25H20ClF7N4O/c1-14(2)21(35-13-34)37-11-22(27,12-37)16-5-3-15(4-6-16)20-10-23(38-36-20,25(31,32)33)17-7-8-19(26)18(9-17)24(28,29)30/h3-10,14,36H,11-12H2,1-2H3/b35-21+
InChIKeyUHAVZUUGNVDCSS-XICOUIIWSA-N
XLogP6.71
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide?
The IUPAC name of [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide (CID 123940902) is [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide.
What is the SMILES notation for [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide?
The canonical SMILES for [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide is CC(C)/C(=N\C#N)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1.
What is the InChIKey of [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide?
The InChIKey is UHAVZUUGNVDCSS-XICOUIIWSA-N. The full InChI is InChI=1S/C25H20ClF7N4O/c1-14(2)21(35-13-34)37-11-22(27,12-37)16-5-3-15(4-6-16)20-10-23(38-36-20,25(31,32)33)17-7-8-19(26)18(9-17)24(28,29)30/h3-10,14,36H,11-12H2,1-2H3/b35-21+.
What are the key properties of [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide?
[1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide has a molecular weight of 560.90 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide is sourced from PubChem (CID 123940902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).