(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C20H26F4N2O4 — CID 118742410

IUPAC(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3ccccc3F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-2-20-10-11-23-14-18(12-20)8-5-9-21(13-18)17(22)15-6-3-4-7-16(15)19;3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-14H2,1H3;(H,6,7)
InChIKeyOSKKGIXBFRCXCT-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.03
Rot. Bonds2

About (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742410) has the molecular formula C20H26F4N2O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742410
Molecular FormulaC20H26F4N2O4
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3ccccc3F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-2-20-10-11-23-14-18(12-20)8-5-9-21(13-18)17(22)15-6-3-4-7-16(15)19;3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-14H2,1H3;(H,6,7)
InChIKeyOSKKGIXBFRCXCT-UHFFFAOYSA-N
XLogP3.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Ethyl 1-benzoyl-3-methylpiperidine-3-carboxylate
CID 18760283
2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25312971
Ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46943904
Ethyl 3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49786784
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
CID 25312977
Ethyl 1-(3,5-difluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46943524
Ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate
CID 46948000
Ethyl 1-(3-fluoro-4-methylbenzoyl)-3-methylpiperidine-3-carboxylate
CID 49786468
Ethyl 1-(2-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 49791141
Ethyl 3-methyl-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49791206
((3R*,5R*)-1-(4-fluoro-2-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol
CID 72881136
(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
CID 118741490

Frequently Asked Questions

What is the IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 118742410) is (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is CCN1CCOCC2(CCCN(C(=O)c3ccccc3F)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OSKKGIXBFRCXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2.C2HF3O2/c1-2-20-10-11-23-14-18(12-20)8-5-9-21(13-18)17(22)15-6-3-4-7-16(15)19;3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-14H2,1H3;(H,6,7).
What are the key properties of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).