4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

C20H22ClF3N4O4 — CID 167743589

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCC2(CNC2)O1)c1ccc(Cn2cc(Cl)cn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4O2.C2HF3O2/c19-15-7-22-23(10-15)9-13-1-3-14(4-2-13)17(24)21-8-16-5-6-18(25-16)11-20-12-18;3-2(4,5)1(6)7/h1-4,7,10,16,20H,5-6,8-9,11-12H2,(H,21,24);(H,6,7)
InChIKeyWOAHFOLJVBHATN-UHFFFAOYSA-N
MW474.87 g/mol
LogP2.47
Rot. Bonds5

About 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 167743589) has the molecular formula C20H22ClF3N4O4 and a molecular weight of 474.87 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID167743589
Molecular FormulaC20H22ClF3N4O4
Molecular Weight474.87 g/mol
Exact Mass474.13
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCC2(CNC2)O1)c1ccc(Cn2cc(Cl)cn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4O2.C2HF3O2/c19-15-7-22-23(10-15)9-13-1-3-14(4-2-13)17(24)21-8-16-5-6-18(25-16)11-20-12-18;3-2(4,5)1(6)7/h1-4,7,10,16,20H,5-6,8-9,11-12H2,(H,21,24);(H,6,7)
InChIKeyWOAHFOLJVBHATN-UHFFFAOYSA-N
XLogP2.47
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (CID 167743589) is 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCC2(CNC2)O1)c1ccc(Cn2cc(Cl)cn2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WOAHFOLJVBHATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2.C2HF3O2/c19-15-7-22-23(10-15)9-13-1-3-14(4-2-13)17(24)21-8-16-5-6-18(25-16)11-20-12-18;3-2(4,5)1(6)7/h1-4,7,10,16,20H,5-6,8-9,11-12H2,(H,21,24);(H,6,7).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 474.87 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167743589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).