N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine

C22H16F3N3S — CID 56676343

IUPACN-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3-c3ccc(C(F)(F)F)cc3)cs2)c1
InChIInChI=1S/C22H16F3N3S/c1-14-3-2-4-17(11-14)27-21-28-20(13-29-21)18-9-10-26-12-19(18)15-5-7-16(8-6-15)22(23,24)25/h2-13H,1H3,(H,27,28)
InChIKeyYFKKNMHTKOFMRH-UHFFFAOYSA-N
MW411.45 g/mol
LogP6.94
Rot. Bonds4

About N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine

N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 56676343) has the molecular formula C22H16F3N3S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine
PubChem CID56676343
Molecular FormulaC22H16F3N3S
Molecular Weight411.45 g/mol
Exact Mass411.10
IUPAC NameN-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccncc3-c3ccc(C(F)(F)F)cc3)cs2)c1
InChIInChI=1S/C22H16F3N3S/c1-14-3-2-4-17(11-14)27-21-28-20(13-29-21)18-9-10-26-12-19(18)15-5-7-16(8-6-15)22(23,24)25/h2-13H,1H3,(H,27,28)
InChIKeyYFKKNMHTKOFMRH-UHFFFAOYSA-N
XLogP6.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine (CID 56676343) is N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine is Cc1cccc(Nc2nc(-c3ccncc3-c3ccc(C(F)(F)F)cc3)cs2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is YFKKNMHTKOFMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3S/c1-14-3-2-4-17(11-14)27-21-28-20(13-29-21)18-9-10-26-12-19(18)15-5-7-16(8-6-15)22(23,24)25/h2-13H,1H3,(H,27,28).
What are the key properties of N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine?
N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 411.45 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 56676343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).