1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C26H25F3N4O3 — CID 146521505

IUPAC1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C26H25F3N4O3/c1-2-36-23-21(5-3-15-30-23)17-7-13-20(14-8-17)33-16-4-6-22(24(33)34)32-25(35)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,2,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1
InChIKeyIDHIKXRIFVSMTE-JOCHJYFZSA-N
MW498.51 g/mol
LogP5.48
Rot. Bonds6

About 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146521505) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146521505
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C26H25F3N4O3/c1-2-36-23-21(5-3-15-30-23)17-7-13-20(14-8-17)33-16-4-6-22(24(33)34)32-25(35)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,2,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1
InChIKeyIDHIKXRIFVSMTE-JOCHJYFZSA-N
XLogP5.48
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

N-3-Pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-1-piperidinecarboxamide
CID 25154867
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperidine-1-carboxamide
CID 145977816
N-((4-fluorophenyl)(6-methoxypyridin-3-yl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11556070
2-[4-(6-Methoxypyridin-3-yl)cyclohexyl]amino-2-[1-(trans-3,4,5-trifluorocinnamoyl)-piperidin-4-yl]-acetamide
CID 57344315
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 134294497
US10710967, Example 78
CID 155883301
US10710967, Example 202
CID 155883420
US10710967, Example 203
CID 155883421
US11319299, Example 39
CID 164607840
US11319299, Example 84
CID 164607874
US11319299, Example 136
CID 164607904

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 146521505) is 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CCOc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IDHIKXRIFVSMTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-2-36-23-21(5-3-15-30-23)17-7-13-20(14-8-17)33-16-4-6-22(24(33)34)32-25(35)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,2,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 498.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-(2-ethoxy-3-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).