(3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone

C19H22ClFN4O — CID 146070446

IUPAC(3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
SMILESCCc1nc(C2CN(C(=O)c3ccc(F)c(Cl)c3)CC23CCCC3)n[nH]1
InChIInChI=1S/C19H22ClFN4O/c1-2-16-22-17(24-23-16)13-10-25(11-19(13)7-3-4-8-19)18(26)12-5-6-15(21)14(20)9-12/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H,22,23,24)
InChIKeyVQBJJLFUYXIZBZ-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.96
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone (PubChem CID 146070446) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
PubChem CID146070446
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
SMILESCCc1nc(C2CN(C(=O)c3ccc(F)c(Cl)c3)CC23CCCC3)n[nH]1
InChIInChI=1S/C19H22ClFN4O/c1-2-16-22-17(24-23-16)13-10-25(11-19(13)7-3-4-8-19)18(26)12-5-6-15(21)14(20)9-12/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H,22,23,24)
InChIKeyVQBJJLFUYXIZBZ-UHFFFAOYSA-N
XLogP3.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-thiophen-3-ylmethanone
CID 146070384
(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 124568710
2-cyclohexyl-4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonane
CID 146070985
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(2,4-difluorophenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
CID 146070411
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70783009
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
(1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde
CID 170755805

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone (CID 146070446) is (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone is CCc1nc(C2CN(C(=O)c3ccc(F)c(Cl)c3)CC23CCCC3)n[nH]1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The InChIKey is VQBJJLFUYXIZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O/c1-2-16-22-17(24-23-16)13-10-25(11-19(13)7-3-4-8-19)18(26)12-5-6-15(21)14(20)9-12/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H,22,23,24).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone has a molecular weight of 376.86 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone is sourced from PubChem (CID 146070446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).