1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

C21H22F2N4O — CID 20782233

IUPAC1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(CC#N)CC1
InChIInChI=1S/C21H22F2N4O/c1-26(20-6-9-27(10-7-20)11-8-24)21(28)25-19-4-2-15(3-5-19)16-12-17(22)14-18(23)13-16/h2-5,12-14,20H,6-7,9-11H2,1H3,(H,25,28)
InChIKeyCRLODTNOMNRHND-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.08
Rot. Bonds4

About 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (PubChem CID 20782233) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
PubChem CID20782233
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(CC#N)CC1
InChIInChI=1S/C21H22F2N4O/c1-26(20-6-9-27(10-7-20)11-8-24)21(28)25-19-4-2-15(3-5-19)16-12-17(22)14-18(23)13-16/h2-5,12-14,20H,6-7,9-11H2,1H3,(H,25,28)
InChIKeyCRLODTNOMNRHND-UHFFFAOYSA-N
XLogP4.08
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10158780
1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782190
N-[4-[[4-(3,5-difluorophenyl)phenyl]carbamoyl-methylamino]cyclohexyl]acetamide
CID 20782503
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782225
1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782213
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782205
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 20782354
4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
CID 158600699
3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea
CID 20782434
N-cyclopropyl-2-[4-[methyl-[(4-phenylphenyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 20782512

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The IUPAC name of 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (CID 20782233) is 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(CC#N)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The InChIKey is CRLODTNOMNRHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-26(20-6-9-27(10-7-20)11-8-24)21(28)25-19-4-2-15(3-5-19)16-12-17(22)14-18(23)13-16/h2-5,12-14,20H,6-7,9-11H2,1H3,(H,25,28).
What are the key properties of 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea has a molecular weight of 384.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is sourced from PubChem (CID 20782233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).