1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea

C16H20F2N4O — CID 48957649

IUPAC1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
SMILESN#Cc1cccc(CNC(=O)NC2CCN(CC(F)F)CC2)c1
InChIInChI=1S/C16H20F2N4O/c17-15(18)11-22-6-4-14(5-7-22)21-16(23)20-10-13-3-1-2-12(8-13)9-19/h1-3,8,14-15H,4-7,10-11H2,(H2,20,21,23)
InChIKeyNLSNZGLNKSVMFJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.09
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea

1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea (PubChem CID 48957649) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
PubChem CID48957649
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
SMILESN#Cc1cccc(CNC(=O)NC2CCN(CC(F)F)CC2)c1
InChIInChI=1S/C16H20F2N4O/c17-15(18)11-22-6-4-14(5-7-22)21-16(23)20-10-13-3-1-2-12(8-13)9-19/h1-3,8,14-15H,4-7,10-11H2,(H2,20,21,23)
InChIKeyNLSNZGLNKSVMFJ-UHFFFAOYSA-N
XLogP2.09
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(5-Methyl-2-oxo-4-phenyl-2,3-dihydro-imidazol-1-yl)-piperidin-1-ylmethyl]-benzonitrile
CID 10248715
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
1-Methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 808435
3-[((S)-3-Amino-4-oxo-4-piperidin-1-yl-butylamino)-methyl]-benzonitrile
CID 11449442
2-ethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 4072352
1-[[4-(3-Cyanophenyl)phenyl]methyl]-3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]urea
CID 44437497
3-[[(1-Hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 44536506
(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 118753385
Casopitant metabolite M134
CID 57939522
US20240010639, Example 13
CID 171034313
1-(1-Ethylpiperidin-4-yl)-3-(4-fluorobenzyl)-1-(piperidin-4-yl)urea
CID 46884511
N-{[(3S,4R)-1-(2,4-difluorobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}-N'-methylurea
CID 91920983

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea (CID 48957649) is 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea is N#Cc1cccc(CNC(=O)NC2CCN(CC(F)F)CC2)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
The InChIKey is NLSNZGLNKSVMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O/c17-15(18)11-22-6-4-14(5-7-22)21-16(23)20-10-13-3-1-2-12(8-13)9-19/h1-3,8,14-15H,4-7,10-11H2,(H2,20,21,23).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea has a molecular weight of 322.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea is sourced from PubChem (CID 48957649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).