[2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C21H25ClFN5O2 — CID 175975340

IUPAC[2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC2(CC1)CC(Oc1ccc(F)cc1Cl)C2)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C21H25ClFN5O2/c22-17-9-15(23)1-2-18(17)30-16-10-21(11-16)4-7-27(8-5-21)20(29)28-6-3-14(12-28)19-24-13-25-26-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,24,25,26)/t14-/m0/s1
InChIKeyZVDWZKLQCSNIME-AWEZNQCLSA-N
MW433.92 g/mol
LogP3.83
Rot. Bonds3

About [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975340) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975340
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name[2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC2(CC1)CC(Oc1ccc(F)cc1Cl)C2)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C21H25ClFN5O2/c22-17-9-15(23)1-2-18(17)30-16-10-21(11-16)4-7-27(8-5-21)20(29)28-6-3-14(12-28)19-24-13-25-26-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,24,25,26)/t14-/m0/s1
InChIKeyZVDWZKLQCSNIME-AWEZNQCLSA-N
XLogP3.83
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975340) is [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC2(CC1)CC(Oc1ccc(F)cc1Cl)C2)N1CC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZVDWZKLQCSNIME-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c22-17-9-15(23)1-2-18(17)30-16-10-21(11-16)4-7-27(8-5-21)20(29)28-6-3-14(12-28)19-24-13-25-26-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,24,25,26)/t14-/m0/s1.
What are the key properties of [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 433.92 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluorophenoxy)-7-azaspiro[3.5]nonan-7-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).