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

C19H15F3N4S — CID 155028041

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile
SMILESCc1nc(N(Cc2ccnc(C(F)(F)F)c2)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C19H15F3N4S/c1-12-13(2)27-18(25-12)26(16-5-3-14(10-23)4-6-16)11-15-7-8-24-17(9-15)19(20,21)22/h3-9H,11H2,1-2H3
InChIKeyUPHUOPRDHGOSDA-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.38
Rot. Bonds4

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

4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile (PubChem CID 155028041) has the molecular formula C19H15F3N4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile
PubChem CID155028041
Molecular FormulaC19H15F3N4S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile
SMILESCc1nc(N(Cc2ccnc(C(F)(F)F)c2)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C19H15F3N4S/c1-12-13(2)27-18(25-12)26(16-5-3-14(10-23)4-6-16)11-15-7-8-24-17(9-15)19(20,21)22/h3-9H,11H2,1-2H3
InChIKeyUPHUOPRDHGOSDA-UHFFFAOYSA-N
XLogP5.38
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile (CID 155028041) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile is Cc1nc(N(Cc2ccnc(C(F)(F)F)c2)c2ccc(C#N)cc2)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile?
The InChIKey is UPHUOPRDHGOSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4S/c1-12-13(2)27-18(25-12)26(16-5-3-14(10-23)4-6-16)11-15-7-8-24-17(9-15)19(20,21)22/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile has a molecular weight of 388.42 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[2-(trifluoromethyl)-4-pyridinyl]methyl]amino]benzonitrile is sourced from PubChem (CID 155028041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).