4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile

C19H13F3N4S — CID 69417084

IUPAC4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1csc(C(F)(F)F)n1
InChIInChI=1S/C19H13F3N4S/c1-11-16(8-24)17(14-5-3-13(7-23)4-6-14)12(2)26(11)9-15-10-27-18(25-15)19(20,21)22/h3-6,10H,9H2,1-2H3
InChIKeyMWWCZDALQBZDMY-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.04
Rot. Bonds3

About 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile

4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile (PubChem CID 69417084) has the molecular formula C19H13F3N4S and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
PubChem CID69417084
Molecular FormulaC19H13F3N4S
Molecular Weight386.40 g/mol
Exact Mass386.08
IUPAC Name4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1csc(C(F)(F)F)n1
InChIInChI=1S/C19H13F3N4S/c1-11-16(8-24)17(14-5-3-13(7-23)4-6-14)12(2)26(11)9-15-10-27-18(25-15)19(20,21)22/h3-6,10H,9H2,1-2H3
InChIKeyMWWCZDALQBZDMY-UHFFFAOYSA-N
XLogP5.04
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile (CID 69417084) is 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1csc(C(F)(F)F)n1.
What is the InChIKey of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile?
The InChIKey is MWWCZDALQBZDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4S/c1-11-16(8-24)17(14-5-3-13(7-23)4-6-14)12(2)26(11)9-15-10-27-18(25-15)19(20,21)22/h3-6,10H,9H2,1-2H3.
What are the key properties of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile?
4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile has a molecular weight of 386.40 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 69417084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).