4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C25H15F6N5S2 — CID 139227750

IUPAC4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nc(-c3cncc(-c4csc(Nc5cccc(C(F)(F)F)c5)n4)c3)cs2)c1
InChIInChI=1S/C25H15F6N5S2/c26-24(27,28)16-3-1-5-18(8-16)33-22-35-20(12-37-22)14-7-15(11-32-10-14)21-13-38-23(36-21)34-19-6-2-4-17(9-19)25(29,30)31/h1-13H,(H,33,35)(H,34,36)
InChIKeyKZIZDIYTMZFVAM-UHFFFAOYSA-N
MW563.55 g/mol
LogP8.85
Rot. Bonds6

About 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 139227750) has the molecular formula C25H15F6N5S2 and a molecular weight of 563.55 g/mol. Its IUPAC name is 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID139227750
Molecular FormulaC25H15F6N5S2
Molecular Weight563.55 g/mol
Exact Mass563.07
IUPAC Name4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nc(-c3cncc(-c4csc(Nc5cccc(C(F)(F)F)c5)n4)c3)cs2)c1
InChIInChI=1S/C25H15F6N5S2/c26-24(27,28)16-3-1-5-18(8-16)33-22-35-20(12-37-22)14-7-15(11-32-10-14)21-13-38-23(36-21)34-19-6-2-4-17(9-19)25(29,30)31/h1-13H,(H,33,35)(H,34,36)
InChIKeyKZIZDIYTMZFVAM-UHFFFAOYSA-N
XLogP8.85
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 139227750) is 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is FC(F)(F)c1cccc(Nc2nc(-c3cncc(-c4csc(Nc5cccc(C(F)(F)F)c5)n4)c3)cs2)c1.
What is the InChIKey of 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is KZIZDIYTMZFVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N5S2/c26-24(27,28)16-3-1-5-18(8-16)33-22-35-20(12-37-22)14-7-15(11-32-10-14)21-13-38-23(36-21)34-19-6-2-4-17(9-19)25(29,30)31/h1-13H,(H,33,35)(H,34,36).
What are the key properties of 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 563.55 g/mol, XLogP of 8.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 139227750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).