2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

C20H23F7N2O6 — CID 118746521

IUPAC2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCCC2(CCN2Cc2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O2.2C2HF3O2/c17-14-4-1-3-13(9-14)10-19-8-6-16(19)5-2-7-18(12-16)11-15(20)21;2*3-2(4,5)1(6)7/h1,3-4,9H,2,5-8,10-12H2,(H,20,21);2*(H,6,7)
InChIKeyIMGYJXZSQMHBMS-UHFFFAOYSA-N
MW520.40 g/mol
LogP3.22
Rot. Bonds4

About 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746521) has the molecular formula C20H23F7N2O6 and a molecular weight of 520.40 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746521
Molecular FormulaC20H23F7N2O6
Molecular Weight520.40 g/mol
Exact Mass520.14
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCCC2(CCN2Cc2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O2.2C2HF3O2/c17-14-4-1-3-13(9-14)10-19-8-6-16(19)5-2-7-18(12-16)11-15(20)21;2*3-2(4,5)1(6)7/h1,3-4,9H,2,5-8,10-12H2,(H,20,21);2*(H,6,7)
InChIKeyIMGYJXZSQMHBMS-UHFFFAOYSA-N
XLogP3.22
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
2-(4-Benzylpiperazin-1-yl)acetic acid dihydrochloride
CID 18593173
(4-Benzyl-piperazin-1-yl)-acetic acid
CID 1402890
N-Benzylethylenediamine-N,N',N'-triacetic acid
CID 560964
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603
2-[1-[(3-Fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid
CID 118746522
N-(2-Aminoethyl)-N-benzylglycine Bis(trifluoroacetate)
CID 163198341
Methyl [4-(4-fluorobenzyl)piperazin-1-yl]acetate
CID 6468810
2-(1-Benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid
CID 100639447
2-[11-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436666
2-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19436677
2-[4-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063282

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 118746521) is 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCCC2(CCN2Cc2cccc(F)c2)C1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IMGYJXZSQMHBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2.2C2HF3O2/c17-14-4-1-3-13(9-14)10-19-8-6-16(19)5-2-7-18(12-16)11-15(20)21;2*3-2(4,5)1(6)7/h1,3-4,9H,2,5-8,10-12H2,(H,20,21);2*(H,6,7).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).