N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide

C21H18F4N2OS — CID 138674676

IUPACN-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCCCc2ccc(-c3cccc(C(F)(F)F)c3F)cc2)s1
InChIInChI=1S/C21H18F4N2OS/c1-13-27-12-18(29-13)20(28)26-11-3-4-14-7-9-15(10-8-14)16-5-2-6-17(19(16)22)21(23,24)25/h2,5-10,12H,3-4,11H2,1H3,(H,26,28)
InChIKeyDUIURPDGMCHCQG-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.64
Rot. Bonds6

About N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 138674676) has the molecular formula C21H18F4N2OS and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID138674676
Molecular FormulaC21H18F4N2OS
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC NameN-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCCCc2ccc(-c3cccc(C(F)(F)F)c3F)cc2)s1
InChIInChI=1S/C21H18F4N2OS/c1-13-27-12-18(29-13)20(28)26-11-3-4-14-7-9-15(10-8-14)16-5-2-6-17(19(16)22)21(23,24)25/h2,5-10,12H,3-4,11H2,1H3,(H,26,28)
InChIKeyDUIURPDGMCHCQG-UHFFFAOYSA-N
XLogP5.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 138674676) is N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)NCCCc2ccc(-c3cccc(C(F)(F)F)c3F)cc2)s1.
What is the InChIKey of N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DUIURPDGMCHCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2OS/c1-13-27-12-18(29-13)20(28)26-11-3-4-14-7-9-15(10-8-14)16-5-2-6-17(19(16)22)21(23,24)25/h2,5-10,12H,3-4,11H2,1H3,(H,26,28).
What are the key properties of N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138674676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).