(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
C38H38Cl2F6N6O2 — CID 158867394
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
SMILESCl.Cl.O=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.O=C1NCC[C@@]12CC[C@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2
InChIInChI=1S/2C19H18F3N3O.2ClH/c2*20-19(21,22)14-3-1-12(2-4-14)13-6-9-23-16(11-13)15-5-7-18(25-15)8-10-24-17(18)26;;/h2*1-4,6,9,11,15,25H,5,7-8,10H2,(H,24,26);2*1H/t15-,18+;15-,18-;;/m10../s1
InChIKeyJKRVKLMRAWGTJB-PIEPOEHISA-N
MW795.66 g/mol
LogP7.74
Rot. Bonds4
About (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride (PubChem CID 158867394) has the molecular formula C38H38Cl2F6N6O2 and a molecular weight of 795.66 g/mol. Its IUPAC name is (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride.
Molecular Properties
| Compound Name | (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride |
|---|---|
| PubChem CID | 158867394 |
| Molecular Formula | C38H38Cl2F6N6O2 |
| Molecular Weight | 795.66 g/mol |
| Exact Mass | 794.23 |
| IUPAC Name | (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride |
| SMILES | Cl.Cl.O=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.O=C1NCC[C@@]12CC[C@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2 |
| InChI | InChI=1S/2C19H18F3N3O.2ClH/c2*20-19(21,22)14-3-1-12(2-4-14)13-6-9-23-16(11-13)15-5-7-18(25-15)8-10-24-17(18)26;;/h2*1-4,6,9,11,15,25H,5,7-8,10H2,(H,24,26);2*1H/t15-,18+;15-,18-;;/m10../s1 |
| InChIKey | JKRVKLMRAWGTJB-PIEPOEHISA-N |
| XLogP | 7.74 |
| TPSA | 108.04 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 795.66 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The IUPAC name of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride (CID 158867394) is (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride.
What is the SMILES notation for (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The canonical SMILES for (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride is Cl.Cl.O=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.O=C1NCC[C@@]12CC[C@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.
What is the InChIKey of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The InChIKey is JKRVKLMRAWGTJB-PIEPOEHISA-N. The full InChI is InChI=1S/2C19H18F3N3O.2ClH/c2*20-19(21,22)14-3-1-12(2-4-14)13-6-9-23-16(11-13)15-5-7-18(25-15)8-10-24-17(18)26;;/h2*1-4,6,9,11,15,25H,5,7-8,10H2,(H,24,26);2*1H/t15-,18+;15-,18-;;/m10../s1.
What are the key properties of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride has a molecular weight of 795.66 g/mol, XLogP of 7.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride is sourced from PubChem (CID 158867394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158867394 — identifiers, structure, computed properties (public domain)
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