2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

C23H30F7N3O6 — CID 118745938

IUPAC2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC2(CCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28FN3O2.2C2HF3O2/c1-21-18(24)12-23-9-10-25-15-19(14-23)7-2-8-22(13-19)11-16-3-5-17(20)6-4-16;2*3-2(4,5)1(6)7/h3-6H,2,7-15H2,1H3,(H,21,24);2*(H,6,7)
InChIKeyMPEKECZZXWKBCO-UHFFFAOYSA-N
MW577.49 g/mol
LogP2.75
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745938) has the molecular formula C23H30F7N3O6 and a molecular weight of 577.49 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745938
Molecular FormulaC23H30F7N3O6
Molecular Weight577.49 g/mol
Exact Mass577.20
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC2(CCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28FN3O2.2C2HF3O2/c1-21-18(24)12-23-9-10-25-15-19(14-23)7-2-8-22(13-19)11-16-3-5-17(20)6-4-16;2*3-2(4,5)1(6)7/h3-6H,2,7-15H2,1H3,(H,21,24);2*(H,6,7)
InChIKeyMPEKECZZXWKBCO-UHFFFAOYSA-N
XLogP2.75
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide
CID 118745932
2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide
CID 118745939
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
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
Ethyl 1-benzylpiperazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 88031957
2-[(6S)-2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide
CID 97372769
2-[(6R)-2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide
CID 97372770
N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]acetamide
CID 112415861
N-[(4-fluorophenyl)methyl]-2-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]acetamide
CID 112415933
N-[(3,5-difluorophenyl)methyl]-2-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]acetamide
CID 112416678
2-[[2-[(3-Fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]acetyl]amino]acetic acid
CID 120288953
2-[2-[(3-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide
CID 134072784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 118745938) is 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCOCC2(CCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPEKECZZXWKBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2.2C2HF3O2/c1-21-18(24)12-23-9-10-25-15-19(14-23)7-2-8-22(13-19)11-16-3-5-17(20)6-4-16;2*3-2(4,5)1(6)7/h3-6H,2,7-15H2,1H3,(H,21,24);2*(H,6,7).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).