1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C24H27F3N4O2 — CID 154971347

IUPAC1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(N3CCCCC3)cc2)C1=O
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)17-6-8-18(9-7-17)28-23(33)29-21-5-4-16-31(22(21)32)20-12-10-19(11-13-20)30-14-2-1-3-15-30/h6-13,21H,1-5,14-16H2,(H2,28,29,33)/t21-/m1/s1
InChIKeyNWOOUSUSUVULHW-OAQYLSRUSA-N
MW460.50 g/mol
LogP5.01
Rot. Bonds4

About 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 154971347) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID154971347
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(N3CCCCC3)cc2)C1=O
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)17-6-8-18(9-7-17)28-23(33)29-21-5-4-16-31(22(21)32)20-12-10-19(11-13-20)30-14-2-1-3-15-30/h6-13,21H,1-5,14-16H2,(H2,28,29,33)/t21-/m1/s1
InChIKeyNWOOUSUSUVULHW-OAQYLSRUSA-N
XLogP5.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 154971347) is 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(N3CCCCC3)cc2)C1=O.
What is the InChIKey of 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is NWOOUSUSUVULHW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c25-24(26,27)17-6-8-18(9-7-17)28-23(33)29-21-5-4-16-31(22(21)32)20-12-10-19(11-13-20)30-14-2-1-3-15-30/h6-13,21H,1-5,14-16H2,(H2,28,29,33)/t21-/m1/s1.
What are the key properties of 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 460.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-oxo-1-(4-piperidin-1-ylphenyl)piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154971347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).