5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

C20H15Cl3F4N2 — CID 90014079

IUPAC5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC1(c2ccc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1
InChIInChI=1S/C20H15Cl3F4N2/c21-14-5-13(6-15(22)17(14)23)18(20(25,26)27)7-16(29-8-18)11-1-3-12(4-2-11)19(24)9-28-10-19/h1-6,28H,7-10H2
InChIKeyNUHRVXMVIARMAH-UHFFFAOYSA-N
MW465.71 g/mol
LogP6.11
Rot. Bonds3

About 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 90014079) has the molecular formula C20H15Cl3F4N2 and a molecular weight of 465.71 g/mol. Its IUPAC name is 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID90014079
Molecular FormulaC20H15Cl3F4N2
Molecular Weight465.71 g/mol
Exact Mass464.02
IUPAC Name5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC1(c2ccc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1
InChIInChI=1S/C20H15Cl3F4N2/c21-14-5-13(6-15(22)17(14)23)18(20(25,26)27)7-16(29-8-18)11-1-3-12(4-2-11)19(24)9-28-10-19/h1-6,28H,7-10H2
InChIKeyNUHRVXMVIARMAH-UHFFFAOYSA-N
XLogP6.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 90014079) is 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is FC1(c2ccc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1.
What is the InChIKey of 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is NUHRVXMVIARMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3F4N2/c21-14-5-13(6-15(22)17(14)23)18(20(25,26)27)7-16(29-8-18)11-1-3-12(4-2-11)19(24)9-28-10-19/h1-6,28H,7-10H2.
What are the key properties of 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 465.71 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 90014079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).