2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole

C23H15F6NO — CID 58915354

IUPAC2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESFc1ccc(F)c(C2=NC(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)c1F
InChIInChI=1S/C23H15F6NO/c24-17-9-10-18(25)22(26)21(17)20-12-11-19(30-20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)31-23(27,28)29/h1-10,19H,11-12H2
InChIKeyUUVGWVSPRSZCDW-UHFFFAOYSA-N
MW435.37 g/mol
LogP6.99
Rot. Bonds4

About 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole

2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 58915354) has the molecular formula C23H15F6NO and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID58915354
Molecular FormulaC23H15F6NO
Molecular Weight435.37 g/mol
Exact Mass435.11
IUPAC Name2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESFc1ccc(F)c(C2=NC(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)c1F
InChIInChI=1S/C23H15F6NO/c24-17-9-10-18(25)22(26)21(17)20-12-11-19(30-20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)31-23(27,28)29/h1-10,19H,11-12H2
InChIKeyUUVGWVSPRSZCDW-UHFFFAOYSA-N
XLogP6.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole (CID 58915354) is 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole is Fc1ccc(F)c(C2=NC(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)c1F.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is UUVGWVSPRSZCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6NO/c24-17-9-10-18(25)22(26)21(17)20-12-11-19(30-20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)31-23(27,28)29/h1-10,19H,11-12H2.
What are the key properties of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole?
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 435.37 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(2,3,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 58915354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).