N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide

C23H21F6N3O2S — CID 87341243

IUPACN-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cccc(C(C)(C)C(F)(F)F)c2)cs1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H21F6N3O2S/c1-13(17-8-7-16(10-30-17)34-12-22(24,25)26)31-19(33)20-32-18(11-35-20)14-5-4-6-15(9-14)21(2,3)23(27,28)29/h4-11,13H,12H2,1-3H3,(H,31,33)
InChIKeyCBYRBCDECJGVDH-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.48
Rot. Bonds7

About N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide

N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 87341243) has the molecular formula C23H21F6N3O2S and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
PubChem CID87341243
Molecular FormulaC23H21F6N3O2S
Molecular Weight517.50 g/mol
Exact Mass517.13
IUPAC NameN-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cccc(C(C)(C)C(F)(F)F)c2)cs1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H21F6N3O2S/c1-13(17-8-7-16(10-30-17)34-12-22(24,25)26)31-19(33)20-32-18(11-35-20)14-5-4-6-15(9-14)21(2,3)23(27,28)29/h4-11,13H,12H2,1-3H3,(H,31,33)
InChIKeyCBYRBCDECJGVDH-UHFFFAOYSA-N
XLogP6.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide (CID 87341243) is N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide is CC(NC(=O)c1nc(-c2cccc(C(C)(C)C(F)(F)F)c2)cs1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is CBYRBCDECJGVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O2S/c1-13(17-8-7-16(10-30-17)34-12-22(24,25)26)31-19(33)20-32-18(11-35-20)14-5-4-6-15(9-14)21(2,3)23(27,28)29/h4-11,13H,12H2,1-3H3,(H,31,33).
What are the key properties of N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 87341243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).