1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea

C25H22FN3O4 — CID 142493615

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CCCN(c2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H22FN3O4/c26-20-5-2-1-4-19(20)16-7-10-18(11-8-16)29-13-3-6-21(24(29)30)28-25(31)27-17-9-12-22-23(14-17)33-15-32-22/h1-2,4-5,7-12,14,21H,3,6,13,15H2,(H2,27,28,31)/t21-/m1/s1
InChIKeyNLASPUSJBKAHKL-OAQYLSRUSA-N
MW447.47 g/mol
LogP4.54
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493615) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493615
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CCCN(c2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H22FN3O4/c26-20-5-2-1-4-19(20)16-7-10-18(11-8-16)29-13-3-6-21(24(29)30)28-25(31)27-17-9-12-22-23(14-17)33-15-32-22/h1-2,4-5,7-12,14,21H,3,6,13,15H2,(H2,27,28,31)/t21-/m1/s1
InChIKeyNLASPUSJBKAHKL-OAQYLSRUSA-N
XLogP4.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-(4-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]-3-(4-methylphenyl)urea
CID 163572506
1-[(3R)-2-oxo-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226612
1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226617
1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142493644
1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7209067
1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166854887
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971437
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide
CID 3220947
2-[2-oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]-3-phenylbenzamide
CID 175205116

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea (CID 142493615) is 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea is O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CCCN(c2ccc(-c3ccccc3F)cc2)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is NLASPUSJBKAHKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-20-5-2-1-4-19(20)16-7-10-18(11-8-16)29-13-3-6-21(24(29)30)28-25(31)27-17-9-12-22-23(14-17)33-15-32-22/h1-2,4-5,7-12,14,21H,3,6,13,15H2,(H2,27,28,31)/t21-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 447.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-[4-(2-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).