1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

C23H17ClF3N3O — CID 59765504

IUPAC1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)c(C(O)C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N3O/c1-13-19(11-29)21(17-6-3-15(10-28)4-7-17)14(2)30(13)12-16-5-8-20(24)18(9-16)22(31)23(25,26)27/h3-9,22,31H,12H2,1-2H3
InChIKeyLHTVHULEUULJBZ-UHFFFAOYSA-N
MW443.86 g/mol
LogP5.81
Rot. Bonds4

About 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 59765504) has the molecular formula C23H17ClF3N3O and a molecular weight of 443.86 g/mol. Its IUPAC name is 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID59765504
Molecular FormulaC23H17ClF3N3O
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)c(C(O)C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N3O/c1-13-19(11-29)21(17-6-3-15(10-28)4-7-17)14(2)30(13)12-16-5-8-20(24)18(9-16)22(31)23(25,26)27/h3-9,22,31H,12H2,1-2H3
InChIKeyLHTVHULEUULJBZ-UHFFFAOYSA-N
XLogP5.81
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 59765504) is 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)c(C(O)C(F)(F)F)c1.
What is the InChIKey of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is LHTVHULEUULJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O/c1-13-19(11-29)21(17-6-3-15(10-28)4-7-17)14(2)30(13)12-16-5-8-20(24)18(9-16)22(31)23(25,26)27/h3-9,22,31H,12H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 443.86 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 59765504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).