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

C24H23F5N4O2S — CID 25106933

IUPAC1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)s2)CC1
InChIInChI=1S/C24H23F5N4O2S/c1-2-33-9-7-23(35,8-10-33)21-30-13-20(36-21)14-3-6-18(17(26)11-14)31-22(34)32-19-12-15(24(27,28)29)4-5-16(19)25/h3-6,11-13,35H,2,7-10H2,1H3,(H2,31,32,34)
InChIKeyFDYDXORGKSAQLK-UHFFFAOYSA-N
MW526.53 g/mol
LogP6.05
Rot. Bonds5

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

1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 25106933) has the molecular formula C24H23F5N4O2S and a molecular weight of 526.53 g/mol. Its IUPAC name is 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID25106933
Molecular FormulaC24H23F5N4O2S
Molecular Weight526.53 g/mol
Exact Mass526.15
IUPAC Name1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)s2)CC1
InChIInChI=1S/C24H23F5N4O2S/c1-2-33-9-7-23(35,8-10-33)21-30-13-20(36-21)14-3-6-18(17(26)11-14)31-22(34)32-19-12-15(24(27,28)29)4-5-16(19)25/h3-6,11-13,35H,2,7-10H2,1H3,(H2,31,32,34)
InChIKeyFDYDXORGKSAQLK-UHFFFAOYSA-N
XLogP6.05
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 56.05
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]-2-fluorophenyl]-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]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 25106933) is 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-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]-2-fluorophenyl]-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]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)s2)CC1.
What is the InChIKey of 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FDYDXORGKSAQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O2S/c1-2-33-9-7-23(35,8-10-33)21-30-13-20(36-21)14-3-6-18(17(26)11-14)31-22(34)32-19-12-15(24(27,28)29)4-5-16(19)25/h3-6,11-13,35H,2,7-10H2,1H3,(H2,31,32,34).
What are the key properties of 1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 526.53 g/mol, XLogP of 6.05, 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]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25106933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).