8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H17F3N4O3 — CID 90718222

IUPAC8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(c3cc(-c4ccc(OC(F)(F)F)cc4)ccn3)CC2)N1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)29-14-3-1-12(2-4-14)13-5-8-23-15(11-13)26-9-6-18(7-10-26)16(27)24-17(28)25-18/h1-5,8,11H,6-7,9-10H2,(H2,24,25,27,28)
InChIKeyDHFKCPVBZMHYQG-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.83
Rot. Bonds3

About 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 90718222) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID90718222
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(c3cc(-c4ccc(OC(F)(F)F)cc4)ccn3)CC2)N1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)29-14-3-1-12(2-4-14)13-5-8-23-15(11-13)26-9-6-18(7-10-26)16(27)24-17(28)25-18/h1-5,8,11H,6-7,9-10H2,(H2,24,25,27,28)
InChIKeyDHFKCPVBZMHYQG-UHFFFAOYSA-N
XLogP2.83
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 90718222) is 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(c3cc(-c4ccc(OC(F)(F)F)cc4)ccn3)CC2)N1.
What is the InChIKey of 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DHFKCPVBZMHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c20-19(21,22)29-14-3-1-12(2-4-14)13-5-8-23-15(11-13)26-9-6-18(7-10-26)16(27)24-17(28)25-18/h1-5,8,11H,6-7,9-10H2,(H2,24,25,27,28).
What are the key properties of 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 406.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 90718222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).