2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide

C22H20F6N4O2S — CID 58791262

IUPAC2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(Nc2nc(C(=O)Nc3ccc(C(F)(F)F)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H20F6N4O2S/c1-2-3-4-9-34-17-7-5-13(10-15(17)21(23,24)25)31-20-32-16(12-35-20)19(33)30-14-6-8-18(29-11-14)22(26,27)28/h5-8,10-12H,2-4,9H2,1H3,(H,30,33)(H,31,32)
InChIKeyNPJKBULMBMQBOR-UHFFFAOYSA-N
MW518.48 g/mol
LogP7.14
Rot. Bonds9

About 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide

2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 58791262) has the molecular formula C22H20F6N4O2S and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID58791262
Molecular FormulaC22H20F6N4O2S
Molecular Weight518.48 g/mol
Exact Mass518.12
IUPAC Name2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(Nc2nc(C(=O)Nc3ccc(C(F)(F)F)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H20F6N4O2S/c1-2-3-4-9-34-17-7-5-13(10-15(17)21(23,24)25)31-20-32-16(12-35-20)19(33)30-14-6-8-18(29-11-14)22(26,27)28/h5-8,10-12H,2-4,9H2,1H3,(H,30,33)(H,31,32)
InChIKeyNPJKBULMBMQBOR-UHFFFAOYSA-N
XLogP7.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 58791262) is 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide is CCCCCOc1ccc(Nc2nc(C(=O)Nc3ccc(C(F)(F)F)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NPJKBULMBMQBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O2S/c1-2-3-4-9-34-17-7-5-13(10-15(17)21(23,24)25)31-20-32-16(12-35-20)19(33)30-14-6-8-18(29-11-14)22(26,27)28/h5-8,10-12H,2-4,9H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58791262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).