1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C24H24F4N4O2S — CID 25106845

IUPAC1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)s2)CC1
InChIInChI=1S/C24H24F4N4O2S/c1-2-32-11-9-23(34,10-12-32)21-29-14-20(35-21)15-3-6-17(7-4-15)30-22(33)31-19-13-16(24(26,27)28)5-8-18(19)25/h3-8,13-14,34H,2,9-12H2,1H3,(H2,30,31,33)
InChIKeyXYEOZSHUVIAIGK-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.92
Rot. Bonds5

About 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 25106845) has the molecular formula C24H24F4N4O2S and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID25106845
Molecular FormulaC24H24F4N4O2S
Molecular Weight508.54 g/mol
Exact Mass508.16
IUPAC Name1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)s2)CC1
InChIInChI=1S/C24H24F4N4O2S/c1-2-32-11-9-23(34,10-12-32)21-29-14-20(35-21)15-3-6-17(7-4-15)30-22(33)31-19-13-16(24(26,27)28)5-8-18(19)25/h3-8,13-14,34H,2,9-12H2,1H3,(H2,30,31,33)
InChIKeyXYEOZSHUVIAIGK-UHFFFAOYSA-N
XLogP5.92
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 25106845) is 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)s2)CC1.
What is the InChIKey of 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is XYEOZSHUVIAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O2S/c1-2-32-11-9-23(34,10-12-32)21-29-14-20(35-21)15-3-6-17(7-4-15)30-22(33)31-19-13-16(24(26,27)28)5-8-18(19)25/h3-8,13-14,34H,2,9-12H2,1H3,(H2,30,31,33).
What are the key properties of 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 508.54 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25106845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).