N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C24H33F6N3O6 — CID 118745931

IUPACN-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC2(CCCN(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.2C2HF3O2/c1-21-19(24)14-23-12-13-25-17-20(16-23)9-5-10-22(15-20)11-8-18-6-3-2-4-7-18;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-17H2,1H3,(H,21,24);2*(H,6,7)
InChIKeyINQSINYXXHKDPD-UHFFFAOYSA-N
MW573.53 g/mol
LogP2.66
Rot. Bonds5

About N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745931) has the molecular formula C24H33F6N3O6 and a molecular weight of 573.53 g/mol. Its IUPAC name is N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745931
Molecular FormulaC24H33F6N3O6
Molecular Weight573.53 g/mol
Exact Mass573.23
IUPAC NameN-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC2(CCCN(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.2C2HF3O2/c1-21-19(24)14-23-12-13-25-17-20(16-23)9-5-10-22(15-20)11-8-18-6-3-2-4-7-18;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-17H2,1H3,(H,21,24);2*(H,6,7)
InChIKeyINQSINYXXHKDPD-UHFFFAOYSA-N
XLogP2.66
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 118745931) is N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCOCC2(CCCN(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is INQSINYXXHKDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.2C2HF3O2/c1-21-19(24)14-23-12-13-25-17-20(16-23)9-5-10-22(15-20)11-8-18-6-3-2-4-7-18;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-17H2,1H3,(H,21,24);2*(H,6,7).
What are the key properties of N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).