[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea

C16H17F4N3O3 — CID 19973131

IUPAC[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea
SMILESN#CC1(c2ccc(OC(F)F)c(OC(F)F)c2)CCC(NC(N)=O)CC1
InChIInChI=1S/C16H17F4N3O3/c17-13(18)25-11-2-1-9(7-12(11)26-14(19)20)16(8-21)5-3-10(4-6-16)23-15(22)24/h1-2,7,10,13-14H,3-6H2,(H3,22,23,24)
InChIKeySJLPYSGPSQMDRT-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.26
Rot. Bonds6

About [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea

[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea (PubChem CID 19973131) has the molecular formula C16H17F4N3O3 and a molecular weight of 375.32 g/mol. Its IUPAC name is [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea.

Molecular Properties

Compound Name[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea
PubChem CID19973131
Molecular FormulaC16H17F4N3O3
Molecular Weight375.32 g/mol
Exact Mass375.12
IUPAC Name[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea
SMILESN#CC1(c2ccc(OC(F)F)c(OC(F)F)c2)CCC(NC(N)=O)CC1
InChIInChI=1S/C16H17F4N3O3/c17-13(18)25-11-2-1-9(7-12(11)26-14(19)20)16(8-21)5-3-10(4-6-16)23-15(22)24/h1-2,7,10,13-14H,3-6H2,(H3,22,23,24)
InChIKeySJLPYSGPSQMDRT-UHFFFAOYSA-N
XLogP3.26
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Dimethoxy-alpha-(3-(methylamino)propyl)-alpha-(1-methylethyl)benzeneacetonitrile
CID 93168
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 786964
D-617, (R)-
CID 13537153
1-(3,4-Dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile
CID 10432481
D-617 hydrochloride
CID 19382807
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 1926292
1-[1-(3,4-Difluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42924613
1-(3,4-Dimethoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 44310531
1-(2-Cyanoethyl)-1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 172435772
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]acetamide
CID 20184904
1-(3,4-Dimethoxyphenethyl)-3-(4-fluorophenethyl)urea
CID 46555613
Methylamino-2-(3',4'-dimethoxyphenyl)-2-isopropylvaleronitrile
CID 21665252

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea?
The IUPAC name of [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea (CID 19973131) is [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea.
What is the SMILES notation for [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea?
The canonical SMILES for [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea is N#CC1(c2ccc(OC(F)F)c(OC(F)F)c2)CCC(NC(N)=O)CC1.
What is the InChIKey of [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea?
The InChIKey is SJLPYSGPSQMDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O3/c17-13(18)25-11-2-1-9(7-12(11)26-14(19)20)16(8-21)5-3-10(4-6-16)23-15(22)24/h1-2,7,10,13-14H,3-6H2,(H3,22,23,24).
What are the key properties of [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea?
[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea has a molecular weight of 375.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]urea is sourced from PubChem (CID 19973131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).