3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide

C21H29F2NO4 — CID 134430562

IUPAC3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
SMILESCC(C)(O)C1CCC(NC(=O)C2CC(Oc3ccccc3OC(F)F)C2)CC1
InChIInChI=1S/C21H29F2NO4/c1-21(2,26)14-7-9-15(10-8-14)24-19(25)13-11-16(12-13)27-17-5-3-4-6-18(17)28-20(22)23/h3-6,13-16,20,26H,7-12H2,1-2H3,(H,24,25)
InChIKeyFBWDIWLUKROMHI-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.89
Rot. Bonds7

About 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide

3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide (PubChem CID 134430562) has the molecular formula C21H29F2NO4 and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
PubChem CID134430562
Molecular FormulaC21H29F2NO4
Molecular Weight397.46 g/mol
Exact Mass397.21
IUPAC Name3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide
SMILESCC(C)(O)C1CCC(NC(=O)C2CC(Oc3ccccc3OC(F)F)C2)CC1
InChIInChI=1S/C21H29F2NO4/c1-21(2,26)14-7-9-15(10-8-14)24-19(25)13-11-16(12-13)27-17-5-3-4-6-18(17)28-20(22)23/h3-6,13-16,20,26H,7-12H2,1-2H3,(H,24,25)
InChIKeyFBWDIWLUKROMHI-UHFFFAOYSA-N
XLogP3.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide (CID 134430562) is 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide is CC(C)(O)C1CCC(NC(=O)C2CC(Oc3ccccc3OC(F)F)C2)CC1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
The InChIKey is FBWDIWLUKROMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO4/c1-21(2,26)14-7-9-15(10-8-14)24-19(25)13-11-16(12-13)27-17-5-3-4-6-18(17)28-20(22)23/h3-6,13-16,20,26H,7-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide?
3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenoxy]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134430562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).