[4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone

C25H20F3N3OS — CID 46948324

IUPAC[4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
SMILESNC(Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C25H20F3N3OS/c26-25(27,28)19-10-6-16(7-11-19)14-21(29)22-15-33-24(31-22)30-20-12-8-18(9-13-20)23(32)17-4-2-1-3-5-17/h1-13,15,21H,14,29H2,(H,30,31)
InChIKeyQMFJJIZKZQSOQZ-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.38
Rot. Bonds7

About [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone

[4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone (PubChem CID 46948324) has the molecular formula C25H20F3N3OS and a molecular weight of 467.52 g/mol. Its IUPAC name is [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
PubChem CID46948324
Molecular FormulaC25H20F3N3OS
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name[4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
SMILESNC(Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C25H20F3N3OS/c26-25(27,28)19-10-6-16(7-11-19)14-21(29)22-15-33-24(31-22)30-20-12-8-18(9-13-20)23(32)17-4-2-1-3-5-17/h1-13,15,21H,14,29H2,(H,30,31)
InChIKeyQMFJJIZKZQSOQZ-UHFFFAOYSA-N
XLogP6.38
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone (CID 46948324) is [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone is NC(Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
The InChIKey is QMFJJIZKZQSOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3OS/c26-25(27,28)19-10-6-16(7-11-19)14-21(29)22-15-33-24(31-22)30-20-12-8-18(9-13-20)23(32)17-4-2-1-3-5-17/h1-13,15,21H,14,29H2,(H,30,31).
What are the key properties of [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
[4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone has a molecular weight of 467.52 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 46948324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).