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

C23H17ClF3N3O — CID 59319235

IUPAC1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2c(C#N)c(C)n(Cc3ccc(Cl)c(C(O)C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C23H17ClF3N3O/c1-13-19(11-28)21(16-5-7-17(29-3)8-6-16)14(2)30(13)12-15-4-9-20(24)18(10-15)22(31)23(25,26)27/h4-10,22,31H,12H2,1-2H3
InChIKeyRFUYDSMVABWCEE-UHFFFAOYSA-N
MW443.86 g/mol
LogP6.49
Rot. Bonds4

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

1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 59319235) 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-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID59319235
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-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2c(C#N)c(C)n(Cc3ccc(Cl)c(C(O)C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C23H17ClF3N3O/c1-13-19(11-28)21(16-5-7-17(29-3)8-6-16)14(2)30(13)12-15-4-9-20(24)18(10-15)22(31)23(25,26)27/h4-10,22,31H,12H2,1-2H3
InChIKeyRFUYDSMVABWCEE-UHFFFAOYSA-N
XLogP6.49
TPSA53.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
CID 143243764
4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
CID 69417084
6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 87958234
4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile
CID 89263421
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
CID 155022839
4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154190510
4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 23030354
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 59765531
8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
CID 59177891
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
CID 87996725
[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
CID 24784198

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 59319235) is 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-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-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is [C-]#[N+]c1ccc(-c2c(C#N)c(C)n(Cc3ccc(Cl)c(C(O)C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is RFUYDSMVABWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O/c1-13-19(11-28)21(16-5-7-17(29-3)8-6-16)14(2)30(13)12-15-4-9-20(24)18(10-15)22(31)23(25,26)27/h4-10,22,31H,12H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-[[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-4-(4-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 443.86 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-isocyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 59319235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).