1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea

C14H14F2N4O2 — CID 99703621

IUPAC1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
SMILESCC[C@H](CC#N)NC(=O)Nc1cc(C#N)ccc1OC(F)F
InChIInChI=1S/C14H14F2N4O2/c1-2-10(5-6-17)19-14(21)20-11-7-9(8-18)3-4-12(11)22-13(15)16/h3-4,7,10,13H,2,5H2,1H3,(H2,19,20,21)/t10-/m1/s1
InChIKeySIQBKJNJGPQBIM-SNVBAGLBSA-N
MW308.29 g/mol
LogP2.97
Rot. Bonds6

About 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea

1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea (PubChem CID 99703621) has the molecular formula C14H14F2N4O2 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
PubChem CID99703621
Molecular FormulaC14H14F2N4O2
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
SMILESCC[C@H](CC#N)NC(=O)Nc1cc(C#N)ccc1OC(F)F
InChIInChI=1S/C14H14F2N4O2/c1-2-10(5-6-17)19-14(21)20-11-7-9(8-18)3-4-12(11)22-13(15)16/h3-4,7,10,13H,2,5H2,1H3,(H2,19,20,21)/t10-/m1/s1
InChIKeySIQBKJNJGPQBIM-SNVBAGLBSA-N
XLogP2.97
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 129375104
3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079232
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662959
1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662974
(2R)-2-(2-chloro-4-cyanophenoxy)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 9384005
1-(5-cyano-2-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60569804
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
1-(1-cyanobutan-2-yl)-3-ethylurea
CID 62647071
1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102316
1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea
CID 100665083
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea (CID 99703621) is 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea is CC[C@H](CC#N)NC(=O)Nc1cc(C#N)ccc1OC(F)F.
What is the InChIKey of 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
The InChIKey is SIQBKJNJGPQBIM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14F2N4O2/c1-2-10(5-6-17)19-14(21)20-11-7-9(8-18)3-4-12(11)22-13(15)16/h3-4,7,10,13H,2,5H2,1H3,(H2,19,20,21)/t10-/m1/s1.
What are the key properties of 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea has a molecular weight of 308.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea is sourced from PubChem (CID 99703621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).