N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide

C20H27F2NO4 — CID 110134098

IUPACN-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide
SMILESCOc1cccc([C@H]2C[C@@H](NC(C)=O)CC3(CCCCC3)O2)c1OC(F)F
InChIInChI=1S/C20H27F2NO4/c1-13(24)23-14-11-17(27-20(12-14)9-4-3-5-10-20)15-7-6-8-16(25-2)18(15)26-19(21)22/h6-8,14,17,19H,3-5,9-12H2,1-2H3,(H,23,24)/t14-,17-/m1/s1
InChIKeyUZTRBBHDGUNKRQ-RHSMWYFYSA-N
MW383.44 g/mol
LogP4.36
Rot. Bonds5

About N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide

N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 110134098) has the molecular formula C20H27F2NO4 and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide
PubChem CID110134098
Molecular FormulaC20H27F2NO4
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC NameN-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide
SMILESCOc1cccc([C@H]2C[C@@H](NC(C)=O)CC3(CCCCC3)O2)c1OC(F)F
InChIInChI=1S/C20H27F2NO4/c1-13(24)23-14-11-17(27-20(12-14)9-4-3-5-10-20)15-7-6-8-16(25-2)18(15)26-19(21)22/h6-8,14,17,19H,3-5,9-12H2,1-2H3,(H,23,24)/t14-,17-/m1/s1
InChIKeyUZTRBBHDGUNKRQ-RHSMWYFYSA-N
XLogP4.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide (CID 110134098) is N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide is COc1cccc([C@H]2C[C@@H](NC(C)=O)CC3(CCCCC3)O2)c1OC(F)F.
What is the InChIKey of N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is UZTRBBHDGUNKRQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H27F2NO4/c1-13(24)23-14-11-17(27-20(12-14)9-4-3-5-10-20)15-7-6-8-16(25-2)18(15)26-19(21)22/h6-8,14,17,19H,3-5,9-12H2,1-2H3,(H,23,24)/t14-,17-/m1/s1.
What are the key properties of N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide?
N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 383.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-[2-(difluoromethoxy)-3-methoxyphenyl]-1-oxaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 110134098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).