2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C22H26ClF4N3O4 — CID 155868357

IUPAC2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClFN3O2.C2HF3O2/c21-15-4-5-17(22)16(12-15)19(27)24-10-3-6-20(14-24)7-11-25(20)13-18(26)23-8-1-2-9-23;3-2(4,5)1(6)7/h4-5,12H,1-3,6-11,13-14H2;(H,6,7)
InChIKeyCBZDXOAZGQTCPK-UHFFFAOYSA-N
MW507.91 g/mol
LogP3.42
Rot. Bonds3

About 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155868357) has the molecular formula C22H26ClF4N3O4 and a molecular weight of 507.91 g/mol. Its IUPAC name is 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155868357
Molecular FormulaC22H26ClF4N3O4
Molecular Weight507.91 g/mol
Exact Mass507.15
IUPAC Name2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClFN3O2.C2HF3O2/c21-15-4-5-17(22)16(12-15)19(27)24-10-3-6-20(14-24)7-11-25(20)13-18(26)23-8-1-2-9-23;3-2(4,5)1(6)7/h4-5,12H,1-3,6-11,13-14H2;(H,6,7)
InChIKeyCBZDXOAZGQTCPK-UHFFFAOYSA-N
XLogP3.42
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867909
(5-chloro-2-fluorophenyl)-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867077
2-[8-(naphthalene-2-carbonyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone
CID 131679144
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155867079
(5-chloro-2-fluorophenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849841
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
2-[8-[1-(4-methylphenyl)cyclopropanecarbonyl]-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone
CID 131678932
2-[8-(2-naphthalen-2-yloxyacetyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone
CID 131678955
(5-chloro-2-fluorophenyl)-(2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 117044861
8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56899230

Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155868357) is 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CBZDXOAZGQTCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2.C2HF3O2/c21-15-4-5-17(22)16(12-15)19(27)24-10-3-6-20(14-24)7-11-25(20)13-18(26)23-8-1-2-9-23;3-2(4,5)1(6)7/h4-5,12H,1-3,6-11,13-14H2;(H,6,7).
What are the key properties of 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 507.91 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).