2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide

C27H32F4N4O2S — CID 24896412

IUPAC2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H32F4N4O2S/c1-4-5-6-7-8-9-15-37-22-13-12-20(16-21(22)27(29,30)31)35(23(36)18-34(2)3)26-33-24(25(28)38-26)19-11-10-14-32-17-19/h10-14,16-17H,4-9,15,18H2,1-3H3
InChIKeyVMTAHBBRIJCDHF-UHFFFAOYSA-N
MW552.64 g/mol
LogP7.33
Rot. Bonds13

About 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide

2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 24896412) has the molecular formula C27H32F4N4O2S and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID24896412
Molecular FormulaC27H32F4N4O2S
Molecular Weight552.64 g/mol
Exact Mass552.22
IUPAC Name2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H32F4N4O2S/c1-4-5-6-7-8-9-15-37-22-13-12-20(16-21(22)27(29,30)31)35(23(36)18-34(2)3)26-33-24(25(28)38-26)19-11-10-14-32-17-19/h10-14,16-17H,4-9,15,18H2,1-3H3
InChIKeyVMTAHBBRIJCDHF-UHFFFAOYSA-N
XLogP7.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 57.33
H-Bond Donors ≤ 50
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-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide (CID 24896412) is 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide is CCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VMTAHBBRIJCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O2S/c1-4-5-6-7-8-9-15-37-22-13-12-20(16-21(22)27(29,30)31)35(23(36)18-34(2)3)26-33-24(25(28)38-26)19-11-10-14-32-17-19/h10-14,16-17H,4-9,15,18H2,1-3H3.
What are the key properties of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 552.64 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24896412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).