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

C26H23F4N3OS — CID 25117808

IUPAC5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(OCCCCc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H23F4N3OS/c1-17-7-11-21(12-8-17)34-14-3-2-5-18-9-10-20(15-22(18)26(28,29)30)32-25-33-23(24(27)35-25)19-6-4-13-31-16-19/h4,6-13,15-16H,2-3,5,14H2,1H3,(H,32,33)
InChIKeyROVCSPSUNXIXHC-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.82
Rot. Bonds9

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

5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 25117808) has the molecular formula C26H23F4N3OS and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID25117808
Molecular FormulaC26H23F4N3OS
Molecular Weight501.55 g/mol
Exact Mass501.15
IUPAC Name5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(OCCCCc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H23F4N3OS/c1-17-7-11-21(12-8-17)34-14-3-2-5-18-9-10-20(15-22(18)26(28,29)30)32-25-33-23(24(27)35-25)19-6-4-13-31-16-19/h4,6-13,15-16H,2-3,5,14H2,1H3,(H,32,33)
InChIKeyROVCSPSUNXIXHC-UHFFFAOYSA-N
XLogP7.82
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.82
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-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 25117808) is 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1ccc(OCCCCc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)cc1.
What is the InChIKey of 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is ROVCSPSUNXIXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3OS/c1-17-7-11-21(12-8-17)34-14-3-2-5-18-9-10-20(15-22(18)26(28,29)30)32-25-33-23(24(27)35-25)19-6-4-13-31-16-19/h4,6-13,15-16H,2-3,5,14H2,1H3,(H,32,33).
What are the key properties of 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 501.55 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 25117808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).