1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C24H20F4N4O2 — CID 142493644

IUPAC1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(-c3cccc(F)n3)cc2)C1=O
InChIInChI=1S/C24H20F4N4O2/c25-21-5-1-3-19(30-21)15-6-12-18(13-7-15)32-14-2-4-20(22(32)33)31-23(34)29-17-10-8-16(9-11-17)24(26,27)28/h1,3,5-13,20H,2,4,14H2,(H2,29,31,34)/t20-/m1/s1
InChIKeyUBRUOKZCCKGZGS-HXUWFJFHSA-N
MW472.44 g/mol
LogP5.22
Rot. Bonds4

About 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 142493644) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID142493644
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(-c3cccc(F)n3)cc2)C1=O
InChIInChI=1S/C24H20F4N4O2/c25-21-5-1-3-19(30-21)15-6-12-18(13-7-15)32-14-2-4-20(22(32)33)31-23(34)29-17-10-8-16(9-11-17)24(26,27)28/h1,3,5-13,20H,2,4,14H2,(H2,29,31,34)/t20-/m1/s1
InChIKeyUBRUOKZCCKGZGS-HXUWFJFHSA-N
XLogP5.22
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 142493644) is 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(-c3cccc(F)n3)cc2)C1=O.
What is the InChIKey of 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UBRUOKZCCKGZGS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c25-21-5-1-3-19(30-21)15-6-12-18(13-7-15)32-14-2-4-20(22(32)33)31-23(34)29-17-10-8-16(9-11-17)24(26,27)28/h1,3,5-13,20H,2,4,14H2,(H2,29,31,34)/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 472.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142493644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).