1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone

C22H17Cl3F4N2O — CID 90013786

IUPAC1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(F)(c2ccc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H17Cl3F4N2O/c1-12(32)31-10-21(26,11-31)14-4-2-13(3-5-14)18-8-20(9-30-18,22(27,28)29)15-6-16(23)19(25)17(24)7-15/h2-7H,8-11H2,1H3
InChIKeyVDSCBYZBXZSMKO-UHFFFAOYSA-N
MW507.74 g/mol
LogP6.37
Rot. Bonds3

About 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone

1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone (PubChem CID 90013786) has the molecular formula C22H17Cl3F4N2O and a molecular weight of 507.74 g/mol. Its IUPAC name is 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone
PubChem CID90013786
Molecular FormulaC22H17Cl3F4N2O
Molecular Weight507.74 g/mol
Exact Mass506.03
IUPAC Name1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(F)(c2ccc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H17Cl3F4N2O/c1-12(32)31-10-21(26,11-31)14-4-2-13(3-5-14)18-8-20(9-30-18,22(27,28)29)15-6-16(23)19(25)17(24)7-15/h2-7H,8-11H2,1H3
InChIKeyVDSCBYZBXZSMKO-UHFFFAOYSA-N
XLogP6.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 56.37
H-Bond Donors ≤ 50
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 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone (CID 90013786) is 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(F)(c2ccc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone?
The InChIKey is VDSCBYZBXZSMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F4N2O/c1-12(32)31-10-21(26,11-31)14-4-2-13(3-5-14)18-8-20(9-30-18,22(27,28)29)15-6-16(23)19(25)17(24)7-15/h2-7H,8-11H2,1H3.
What are the key properties of 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone?
1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone has a molecular weight of 507.74 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 90013786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).