4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C20H16F3N3S — CID 155027703

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCc1nc(N(Cc2ccc(C(F)(F)F)cc2)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C20H16F3N3S/c1-13-14(2)27-19(25-13)26(18-9-5-15(11-24)6-10-18)12-16-3-7-17(8-4-16)20(21,22)23/h3-10H,12H2,1-2H3
InChIKeyPCUYQMIPYHDKJN-UHFFFAOYSA-N
MW387.43 g/mol
LogP5.99
Rot. Bonds4

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 155027703) has the molecular formula C20H16F3N3S and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID155027703
Molecular FormulaC20H16F3N3S
Molecular Weight387.43 g/mol
Exact Mass387.10
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCc1nc(N(Cc2ccc(C(F)(F)F)cc2)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C20H16F3N3S/c1-13-14(2)27-19(25-13)26(18-9-5-15(11-24)6-10-18)12-16-3-7-17(8-4-16)20(21,22)23/h3-10H,12H2,1-2H3
InChIKeyPCUYQMIPYHDKJN-UHFFFAOYSA-N
XLogP5.99
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 155027703) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is Cc1nc(N(Cc2ccc(C(F)(F)F)cc2)c2ccc(C#N)cc2)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is PCUYQMIPYHDKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3S/c1-13-14(2)27-19(25-13)26(18-9-5-15(11-24)6-10-18)12-16-3-7-17(8-4-16)20(21,22)23/h3-10H,12H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 387.43 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 155027703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).