N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C20H28F2N2O4 — CID 166622521

IUPACN-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3ccccc3OC(F)F)CC2)[C@@H]1O
InChIInChI=1S/C20H28F2N2O4/c1-14(25)23-19(2)9-12-27-20(17(19)26)7-10-24(11-8-20)13-15-5-3-4-6-16(15)28-18(21)22/h3-6,17-18,26H,7-13H2,1-2H3,(H,23,25)/t17-,19+/m1/s1
InChIKeyZSIPDQYLNSANAW-MJGOQNOKSA-N
MW398.45 g/mol
LogP2.30
Rot. Bonds5

About N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 166622521) has the molecular formula C20H28F2N2O4 and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID166622521
Molecular FormulaC20H28F2N2O4
Molecular Weight398.45 g/mol
Exact Mass398.20
IUPAC NameN-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3ccccc3OC(F)F)CC2)[C@@H]1O
InChIInChI=1S/C20H28F2N2O4/c1-14(25)23-19(2)9-12-27-20(17(19)26)7-10-24(11-8-20)13-15-5-3-4-6-16(15)28-18(21)22/h3-6,17-18,26H,7-13H2,1-2H3,(H,23,25)/t17-,19+/m1/s1
InChIKeyZSIPDQYLNSANAW-MJGOQNOKSA-N
XLogP2.30
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166618840
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344145
N-[(4R,5S)-9-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344254
1-[[2-(difluoromethoxy)phenyl]methyl]-N,4-dimethylpiperidin-4-amine
CID 115303878
9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916360
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112730646
(3R,4R)-1-[[2-(difluoromethoxy)phenyl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 133114629
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 137336214
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-prop-2-enoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 137343814
N-[(4S,5R)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 166622521) is N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@@]1(C)CCOC2(CCN(Cc3ccccc3OC(F)F)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is ZSIPDQYLNSANAW-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H28F2N2O4/c1-14(25)23-19(2)9-12-27-20(17(19)26)7-10-24(11-8-20)13-15-5-3-4-6-16(15)28-18(21)22/h3-6,17-18,26H,7-13H2,1-2H3,(H,23,25)/t17-,19+/m1/s1.
What are the key properties of N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 398.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 166622521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).