ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide

C26H39F2N3O4 — CID 166107747

IUPACethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
SMILESCC.CCNC(=O)N1CCC(F)(F)C2(CCOC(=O)N2)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33F2N3O4.C2H6/c1-2-27-21(30)29-14-12-24(25,26)23(13-15-32-22(31)28-23)20(29)16-33-19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-2/h3-7,18-20H,2,8-16H2,1H3,(H,27,30)(H,28,31);1-2H3
InChIKeyQKNGWCVVJLOFCC-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.06
Rot. Bonds5

About ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide

ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide (PubChem CID 166107747) has the molecular formula C26H39F2N3O4 and a molecular weight of 495.61 g/mol. Its IUPAC name is ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide.

Molecular Properties

Compound Nameethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
PubChem CID166107747
Molecular FormulaC26H39F2N3O4
Molecular Weight495.61 g/mol
Exact Mass495.29
IUPAC Nameethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
SMILESCC.CCNC(=O)N1CCC(F)(F)C2(CCOC(=O)N2)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33F2N3O4.C2H6/c1-2-27-21(30)29-14-12-24(25,26)23(13-15-32-22(31)28-23)20(29)16-33-19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-2/h3-7,18-20H,2,8-16H2,1H3,(H,27,30)(H,28,31);1-2H3
InChIKeyQKNGWCVVJLOFCC-UHFFFAOYSA-N
XLogP5.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107406
(1S,5R)-N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107713
(3R,6R,7S)-N-ethyl-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107524
N-ethyl-2,2-dioxo-7-[(4-phenylcyclohexyl)oxymethyl]-2λ6-thia-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107465
(1R,6S)-N-ethyl-8,8-dioxo-1-[(4-phenylcyclohexyl)oxymethyl]-11-oxa-8λ6-thia-2,7-diazaspiro[5.6]dodecane-2-carboxamide
CID 170774843
(5S,10S)-N-ethyl-2-oxo-10-[(2S)-1-(4-phenylcyclohexyl)oxybutan-2-yl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxamide;molecular hydrogen
CID 166107693
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium
CID 175795352
tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774883
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide
CID 166107812
(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990420

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
The IUPAC name of ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide (CID 166107747) is ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide.
What is the SMILES notation for ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
The canonical SMILES for ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide is CC.CCNC(=O)N1CCC(F)(F)C2(CCOC(=O)N2)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
The InChIKey is QKNGWCVVJLOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O4.C2H6/c1-2-27-21(30)29-14-12-24(25,26)23(13-15-32-22(31)28-23)20(29)16-33-19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-2/h3-7,18-20H,2,8-16H2,1H3,(H,27,30)(H,28,31);1-2H3.
What are the key properties of ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide?
ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide is sourced from PubChem (CID 166107747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).