(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

C22H24ClF4N3O4 — CID 155867077

IUPAC(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
SMILESCc1noc(C)c1CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23ClFN3O2.C2HF3O2/c1-13-17(14(2)27-23-13)11-25-9-7-20(25)6-3-8-24(12-20)19(26)16-10-15(21)4-5-18(16)22;3-2(4,5)1(6)7/h4-5,10H,3,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyQZQAHUJLIYLJNM-UHFFFAOYSA-N
MW505.90 g/mol
LogP4.60
Rot. Bonds3

About (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

(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 (PubChem CID 155867077) has the molecular formula C22H24ClF4N3O4 and a molecular weight of 505.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155867077
Molecular FormulaC22H24ClF4N3O4
Molecular Weight505.90 g/mol
Exact Mass505.14
IUPAC Name(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
SMILESCc1noc(C)c1CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23ClFN3O2.C2HF3O2/c1-13-17(14(2)27-23-13)11-25-9-7-20(25)6-3-8-24(12-20)19(26)16-10-15(21)4-5-18(16)22;3-2(4,5)1(6)7/h4-5,10H,3,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyQZQAHUJLIYLJNM-UHFFFAOYSA-N
XLogP4.60
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

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
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
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867139
3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
CID 155835984
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155855870
(5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867006
[1-(2-methylpropyl)-1,7-diazaspiro[4.4]nonan-7-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839129
9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 87053857
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155867686
(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131681549
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QZQAHUJLIYLJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2.C2HF3O2/c1-13-17(14(2)27-23-13)11-25-9-7-20(25)6-3-8-24(12-20)19(26)16-10-15(21)4-5-18(16)22;3-2(4,5)1(6)7/h4-5,10H,3,6-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of (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?
(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 has a molecular weight of 505.90 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155867077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).