5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile

C24H16ClF3N2O — CID 12039876

IUPAC5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile
SMILESN#CC1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16ClF3N2O/c25-21-4-2-1-3-20(21)22-13-18(14-29)23(30-22)17-7-5-15(6-8-17)16-9-11-19(12-10-16)31-24(26,27)28/h1-12,18,23H,13H2
InChIKeyLWUAGUVVCPMMSY-UHFFFAOYSA-N
MW440.85 g/mol
LogP6.98
Rot. Bonds4

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

5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile (PubChem CID 12039876) has the molecular formula C24H16ClF3N2O and a molecular weight of 440.85 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile
PubChem CID12039876
Molecular FormulaC24H16ClF3N2O
Molecular Weight440.85 g/mol
Exact Mass440.09
IUPAC Name5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile
SMILESN#CC1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16ClF3N2O/c25-21-4-2-1-3-20(21)22-13-18(14-29)23(30-22)17-7-5-15(6-8-17)16-9-11-19(12-10-16)31-24(26,27)28/h1-12,18,23H,13H2
InChIKeyLWUAGUVVCPMMSY-UHFFFAOYSA-N
XLogP6.98
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile (CID 12039876) is 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile is N#CC1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile?
The InChIKey is LWUAGUVVCPMMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O/c25-21-4-2-1-3-20(21)22-13-18(14-29)23(30-22)17-7-5-15(6-8-17)16-9-11-19(12-10-16)31-24(26,27)28/h1-12,18,23H,13H2.
What are the key properties of 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile?
5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile has a molecular weight of 440.85 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile is sourced from PubChem (CID 12039876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).