1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C20H18F9N3O2S — CID 52941433

IUPAC1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIInChI=1S/C20H18F9N3O2S/c21-17(22,23)11-31-14(33)16(12-4-2-1-3-5-12)6-8-32(9-7-16)15-30-10-13(35-15)18(34,19(24,25)26)20(27,28)29/h1-5,10,34H,6-9,11H2,(H,31,33)
InChIKeyWNHDZTYQHQPEDC-UHFFFAOYSA-N
MW535.43 g/mol
LogP4.67
Rot. Bonds5

About 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 52941433) has the molecular formula C20H18F9N3O2S and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID52941433
Molecular FormulaC20H18F9N3O2S
Molecular Weight535.43 g/mol
Exact Mass535.10
IUPAC Name1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIInChI=1S/C20H18F9N3O2S/c21-17(22,23)11-31-14(33)16(12-4-2-1-3-5-12)6-8-32(9-7-16)15-30-10-13(35-15)18(34,19(24,25)26)20(27,28)29/h1-5,10,34H,6-9,11H2,(H,31,33)
InChIKeyWNHDZTYQHQPEDC-UHFFFAOYSA-N
XLogP4.67
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 52941433) is 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1.
What is the InChIKey of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is WNHDZTYQHQPEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F9N3O2S/c21-17(22,23)11-31-14(33)16(12-4-2-1-3-5-12)6-8-32(9-7-16)15-30-10-13(35-15)18(34,19(24,25)26)20(27,28)29/h1-5,10,34H,6-9,11H2,(H,31,33).
What are the key properties of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 535.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-phenyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 52941433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).