5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C25H21F4N3OS — CID 25122036

IUPAC5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cccc(OCCCc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)c1
InChIInChI=1S/C25H21F4N3OS/c1-16-5-2-8-20(13-16)33-12-4-7-17-9-10-19(14-21(17)25(27,28)29)31-24-32-22(23(26)34-24)18-6-3-11-30-15-18/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,31,32)
InChIKeyIOSQYNLINCWKML-UHFFFAOYSA-N
MW487.52 g/mol
LogP7.43
Rot. Bonds8

About 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 25122036) has the molecular formula C25H21F4N3OS and a molecular weight of 487.52 g/mol. Its IUPAC name is 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID25122036
Molecular FormulaC25H21F4N3OS
Molecular Weight487.52 g/mol
Exact Mass487.13
IUPAC Name5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cccc(OCCCc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)c1
InChIInChI=1S/C25H21F4N3OS/c1-16-5-2-8-20(13-16)33-12-4-7-17-9-10-19(14-21(17)25(27,28)29)31-24-32-22(23(26)34-24)18-6-3-11-30-15-18/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,31,32)
InChIKeyIOSQYNLINCWKML-UHFFFAOYSA-N
XLogP7.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 25122036) is 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1cccc(OCCCc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)c1.
What is the InChIKey of 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is IOSQYNLINCWKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3OS/c1-16-5-2-8-20(13-16)33-12-4-7-17-9-10-19(14-21(17)25(27,28)29)31-24-32-22(23(26)34-24)18-6-3-11-30-15-18/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,31,32).
What are the key properties of 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 487.52 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[3-(3-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 25122036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).