[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)

C24H33F6N3O6 — CID 118746081

IUPAC[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(CCCN(C(=O)c3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.2C2HF3O2/c1-21(2)11-12-22-13-14-25-17-20(15-22)9-6-10-23(16-20)19(24)18-7-4-3-5-8-18;2*3-2(4,5)1(6)7/h3-5,7-8H,6,9-17H2,1-2H3;2*(H,6,7)
InChIKeyMPHBVNIWTDUYGT-UHFFFAOYSA-N
MW573.53 g/mol
LogP3.07
Rot. Bonds4

About [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)

[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746081) has the molecular formula C24H33F6N3O6 and a molecular weight of 573.53 g/mol. Its IUPAC name is [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746081
Molecular FormulaC24H33F6N3O6
Molecular Weight573.53 g/mol
Exact Mass573.23
IUPAC Name[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(CCCN(C(=O)c3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.2C2HF3O2/c1-21(2)11-12-22-13-14-25-17-20(15-22)9-6-10-23(16-20)19(24)18-7-4-3-5-8-18;2*3-2(4,5)1(6)7/h3-5,7-8H,6,9-17H2,1-2H3;2*(H,6,7)
InChIKeyMPHBVNIWTDUYGT-UHFFFAOYSA-N
XLogP3.07
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25312854
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 25312860
Ethyl 3-methyl-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49791206
(11-Ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone
CID 118742411
(2-Fluorophenyl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone
CID 118745323
[11-[2-(Dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone
CID 118746082
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid
CID 25312836
5-[(4-Benzoylpiperazin-1-yl)methyl]-3,3-diethyloxolan-2-one
CID 76308239
[9-(2-Methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 118742311
(11-Ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 118742410
[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118743268
1-[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745265

Frequently Asked Questions

What is the IUPAC name of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746081) is [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCOCC2(CCCN(C(=O)c3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPHBVNIWTDUYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.2C2HF3O2/c1-21(2)11-12-22-13-14-25-17-20(15-22)9-6-10-23(16-20)19(24)18-7-4-3-5-8-18;2*3-2(4,5)1(6)7/h3-5,7-8H,6,9-17H2,1-2H3;2*(H,6,7).
What are the key properties of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)?
[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).