N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane

C22H31ClFN3O2 — CID 169216766

IUPACN-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane
SMILESCC.O=C(CN1CC2(CC(C(=O)Nc3cc(F)cc(Cl)c3)C2)C1)NC1CCCC1
InChIInChI=1S/C20H25ClFN3O2.C2H6/c21-14-5-15(22)7-17(6-14)24-19(27)13-8-20(9-13)11-25(12-20)10-18(26)23-16-3-1-2-4-16;1-2/h5-7,13,16H,1-4,8-12H2,(H,23,26)(H,24,27);1-2H3
InChIKeyAUZJLGZPMVWQLN-UHFFFAOYSA-N
MW423.96 g/mol
LogP4.21
Rot. Bonds5

About N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane

N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane (PubChem CID 169216766) has the molecular formula C22H31ClFN3O2 and a molecular weight of 423.96 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane
PubChem CID169216766
Molecular FormulaC22H31ClFN3O2
Molecular Weight423.96 g/mol
Exact Mass423.21
IUPAC NameN-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane
SMILESCC.O=C(CN1CC2(CC(C(=O)Nc3cc(F)cc(Cl)c3)C2)C1)NC1CCCC1
InChIInChI=1S/C20H25ClFN3O2.C2H6/c21-14-5-15(22)7-17(6-14)24-19(27)13-8-20(9-13)11-25(12-20)10-18(26)23-16-3-1-2-4-16;1-2/h5-7,13,16H,1-4,8-12H2,(H,23,26)(H,24,27);1-2H3
InChIKeyAUZJLGZPMVWQLN-UHFFFAOYSA-N
XLogP4.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-5-fluorophenyl)-2-[(4-chlorophenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane
CID 169216805
2-[2-(cyclopentylamino)-2-oxoethyl]-N-[3-(difluoromethyl)-5-fluorophenyl]-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216124
N-(3-chloro-5-fluorophenyl)-2-[(4-chlorophenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 169216806
N-(3-chloro-5-fluorophenyl)-2-(2-cyclopentyl-2,2-difluoroethyl)-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216205
2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 169216534
N-(3-chloro-5-fluorophenyl)-2-[2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetamide
CID 169215233
N-cycloheptyl-N'-(3,5-dichlorophenyl)propanediamide
CID 108951648
1-[2-(cyclohexylamino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134327
N-(3-chloro-5-fluorophenyl)pyrrolidine-3-carboxamide
CID 107365750
N-(3-chloro-5-fluorophenyl)-2-[6-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetamide
CID 169215280
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 30740405

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane (CID 169216766) is N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane is CC.O=C(CN1CC2(CC(C(=O)Nc3cc(F)cc(Cl)c3)C2)C1)NC1CCCC1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane?
The InChIKey is AUZJLGZPMVWQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2.C2H6/c21-14-5-15(22)7-17(6-14)24-19(27)13-8-20(9-13)11-25(12-20)10-18(26)23-16-3-1-2-4-16;1-2/h5-7,13,16H,1-4,8-12H2,(H,23,26)(H,24,27);1-2H3.
What are the key properties of N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane?
N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane has a molecular weight of 423.96 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane is sourced from PubChem (CID 169216766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).