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

C22H30F3NO5 — CID 134430539

IUPAC3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide
SMILESCC(C)(O)COC1CCC(NC(=O)C2CC(Oc3cc(F)ccc3OC(F)F)C2)CC1
InChIInChI=1S/C22H30F3NO5/c1-22(2,28)12-29-16-6-4-15(5-7-16)26-20(27)13-9-17(10-13)30-19-11-14(23)3-8-18(19)31-21(24)25/h3,8,11,13,15-17,21,28H,4-7,9-10,12H2,1-2H3,(H,26,27)
InChIKeyMSWASFMQBATRHQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.80
Rot. Bonds9

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

3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide (PubChem CID 134430539) has the molecular formula C22H30F3NO5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide
PubChem CID134430539
Molecular FormulaC22H30F3NO5
Molecular Weight445.48 g/mol
Exact Mass445.21
IUPAC Name3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide
SMILESCC(C)(O)COC1CCC(NC(=O)C2CC(Oc3cc(F)ccc3OC(F)F)C2)CC1
InChIInChI=1S/C22H30F3NO5/c1-22(2,28)12-29-16-6-4-15(5-7-16)26-20(27)13-9-17(10-13)30-19-11-14(23)3-8-18(19)31-21(24)25/h3,8,11,13,15-17,21,28H,4-7,9-10,12H2,1-2H3,(H,26,27)
InChIKeyMSWASFMQBATRHQ-UHFFFAOYSA-N
XLogP3.80
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide with MolForge

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Related Compounds

3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide
CID 139369105
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
3-[(5-fluoro-1-benzofuran-7-yl)oxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
CID 139369121
3-(5-fluoro-2-methoxyphenoxy)-N-methylcyclobutane-1-carboxamide
CID 139373831
4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid
CID 122029934
methyl 3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxylate
CID 139373983
N-(4-aminocyclohexyl)-2-(difluoromethoxy)-4-fluorobenzamide;hydrochloride
CID 119475467
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533935
3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide
CID 134430274
3-(2-chlorophenoxy)-N-cyclohexylcyclobutane-1-carboxamide;propan-2-ol
CID 142323142

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide (CID 134430539) is 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide is CC(C)(O)COC1CCC(NC(=O)C2CC(Oc3cc(F)ccc3OC(F)F)C2)CC1.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide?
The InChIKey is MSWASFMQBATRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO5/c1-22(2,28)12-29-16-6-4-15(5-7-16)26-20(27)13-9-17(10-13)30-19-11-14(23)3-8-18(19)31-21(24)25/h3,8,11,13,15-17,21,28H,4-7,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide?
3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134430539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).