[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen

C17H26F2N4O2 — CID 142493531

IUPAC[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
SMILESNC(=O)N[C@@H]1CCCN(c2ccc(N3CCCC(F)(F)C3)cc2)C1=O.[H][H].[H][H]
InChIInChI=1S/C17H22F2N4O2.2H2/c18-17(19)8-2-9-22(11-17)12-4-6-13(7-5-12)23-10-1-3-14(15(23)24)21-16(20)25;;/h4-7,14H,1-3,8-11H2,(H3,20,21,25);2*1H/t14-;;/m1../s1
InChIKeyFXNVAXVWPNQXSO-FMOMHUKBSA-N
MW356.42 g/mol
LogP2.58
Rot. Bonds3

About [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen

[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen (PubChem CID 142493531) has the molecular formula C17H26F2N4O2 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen.

Molecular Properties

Compound Name[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
PubChem CID142493531
Molecular FormulaC17H26F2N4O2
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC Name[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
SMILESNC(=O)N[C@@H]1CCCN(c2ccc(N3CCCC(F)(F)C3)cc2)C1=O.[H][H].[H][H]
InChIInChI=1S/C17H22F2N4O2.2H2/c18-17(19)8-2-9-22(11-17)12-4-6-13(7-5-12)23-10-1-3-14(15(23)24)21-16(20)25;;/h4-7,14H,1-3,8-11H2,(H3,20,21,25);2*1H/t14-;;/m1../s1
InChIKeyFXNVAXVWPNQXSO-FMOMHUKBSA-N
XLogP2.58
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.58
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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Related Compounds

1-(4-chlorophenyl)-3-[(3R)-1-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea
CID 152909543
1-[[(3R)-2-oxo-1-phenylpiperidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590960
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
[(3R)-1-[2,3-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493505
[1-[4-(1-formylcyclobutyl)phenyl]-2-oxopiperidin-3-yl]carbamic acid
CID 137357156
2-amino-N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]acetamide;hydrochloride
CID 119336545
1-phenyl-3-(4-piperidin-1-ylanilino)piperidin-2-one
CID 139001524
N-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]cyclohexanecarboxamide
CID 53166681
4-(aminomethyl)-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]oxane-4-carboxamide
CID 120935390
(2S)-2-amino-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]-4-methylpentanamide
CID 119806156
[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea
CID 142493475
2-amino-2-(oxan-4-yl)-N-(2-oxo-1-phenylpiperidin-3-yl)acetamide
CID 120793480

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
The IUPAC name of [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen (CID 142493531) is [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen.
What is the SMILES notation for [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
The canonical SMILES for [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen is NC(=O)N[C@@H]1CCCN(c2ccc(N3CCCC(F)(F)C3)cc2)C1=O.[H][H].[H][H].
What is the InChIKey of [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
The InChIKey is FXNVAXVWPNQXSO-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H22F2N4O2.2H2/c18-17(19)8-2-9-22(11-17)12-4-6-13(7-5-12)23-10-1-3-14(15(23)24)21-16(20)25;;/h4-7,14H,1-3,8-11H2,(H3,20,21,25);2*1H/t14-;;/m1../s1.
What are the key properties of [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen?
[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen has a molecular weight of 356.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen is sourced from PubChem (CID 142493531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).