[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

C19H21ClFN5O2 — CID 170636367

IUPAC[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(n2cnnc2)C1)N1CC2(CC(Oc3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C19H21ClFN5O2/c20-16-5-13(21)1-2-17(16)28-15-6-19(7-15)9-25(10-19)18(27)24-4-3-14(8-24)26-11-22-23-12-26/h1-2,5,11-12,14-15H,3-4,6-10H2
InChIKeyVQRARWJPJZOIOQ-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.98
Rot. Bonds3

About [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636367) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID170636367
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(n2cnnc2)C1)N1CC2(CC(Oc3ccc(F)cc3Cl)C2)C1
InChIInChI=1S/C19H21ClFN5O2/c20-16-5-13(21)1-2-17(16)28-15-6-19(7-15)9-25(10-19)18(27)24-4-3-14(8-24)26-11-22-23-12-26/h1-2,5,11-12,14-15H,3-4,6-10H2
InChIKeyVQRARWJPJZOIOQ-UHFFFAOYSA-N
XLogP2.98
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 170636367) is [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(n2cnnc2)C1)N1CC2(CC(Oc3ccc(F)cc3Cl)C2)C1.
What is the InChIKey of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is VQRARWJPJZOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c20-16-5-13(21)1-2-17(16)28-15-6-19(7-15)9-25(10-19)18(27)24-4-3-14(8-24)26-11-22-23-12-26/h1-2,5,11-12,14-15H,3-4,6-10H2.
What are the key properties of [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 405.86 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).