3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide

C22H25F3N4O3 — CID 139369105

IUPAC3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide
SMILESO=C(NC1CCC(Nc2ncccn2)CC1)C1CC(Oc2cc(F)ccc2OC(F)F)C1
InChIInChI=1S/C22H25F3N4O3/c23-14-2-7-18(32-21(24)25)19(12-14)31-17-10-13(11-17)20(30)28-15-3-5-16(6-4-15)29-22-26-8-1-9-27-22/h1-2,7-9,12-13,15-17,21H,3-6,10-11H2,(H,28,30)(H,26,27,29)
InChIKeyYYBNUDPLJDFVAZ-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.91
Rot. Bonds8

About 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide

3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide (PubChem CID 139369105) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide
PubChem CID139369105
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide
SMILESO=C(NC1CCC(Nc2ncccn2)CC1)C1CC(Oc2cc(F)ccc2OC(F)F)C1
InChIInChI=1S/C22H25F3N4O3/c23-14-2-7-18(32-21(24)25)19(12-14)31-17-10-13(11-17)20(30)28-15-3-5-16(6-4-15)29-22-26-8-1-9-27-22/h1-2,7-9,12-13,15-17,21H,3-6,10-11H2,(H,28,30)(H,26,27,29)
InChIKeyYYBNUDPLJDFVAZ-UHFFFAOYSA-N
XLogP3.91
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide
CID 134430539
3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-(3-ethyl-3-methylcyclobutyl)cyclobutane-1-carboxamide
CID 142323295
3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
CID 134430562
N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)-5-fluorophenoxy]cyclobutane-1-carboxamide
CID 139369303
4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid
CID 122029934
3-(2-chlorophenoxy)-N-cyclohexylcyclobutane-1-carboxamide;propan-2-ol
CID 142323142
3-(5-fluoro-2-methoxyphenoxy)-N-methylcyclobutane-1-carboxamide
CID 139373831
N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide
CID 139369067
N-(4-aminocyclohexyl)-2-(difluoromethoxy)-4-fluorobenzamide;hydrochloride
CID 119475467
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533935
3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide
CID 139369190
N-cyclohexyl-3-(2-methoxyphenoxy)cyclobutane-1-carboxamide;propan-2-ol
CID 142323277

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide (CID 139369105) is 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide is O=C(NC1CCC(Nc2ncccn2)CC1)C1CC(Oc2cc(F)ccc2OC(F)F)C1.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide?
The InChIKey is YYBNUDPLJDFVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c23-14-2-7-18(32-21(24)25)19(12-14)31-17-10-13(11-17)20(30)28-15-3-5-16(6-4-15)29-22-26-8-1-9-27-22/h1-2,7-9,12-13,15-17,21H,3-6,10-11H2,(H,28,30)(H,26,27,29).
What are the key properties of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide?
3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 139369105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).