(5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C13H20F3N3O3 — CID 97017664

IUPAC(5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN(CCOCC(F)(F)F)C2)C1=O
InChIInChI=1S/C13H20F3N3O3/c1-9(2)19-10(20)12(17-11(19)21)3-4-18(7-12)5-6-22-8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyQFJQUROVBKUKDE-LBPRGKRZSA-N
MW323.32 g/mol
LogP0.97
Rot. Bonds5

About (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

(5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 97017664) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID97017664
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Name(5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN(CCOCC(F)(F)F)C2)C1=O
InChIInChI=1S/C13H20F3N3O3/c1-9(2)19-10(20)12(17-11(19)21)3-4-18(7-12)5-6-22-8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyQFJQUROVBKUKDE-LBPRGKRZSA-N
XLogP0.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 97017664) is (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)N1C(=O)N[C@]2(CCN(CCOCC(F)(F)F)C2)C1=O.
What is the InChIKey of (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is QFJQUROVBKUKDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-9(2)19-10(20)12(17-11(19)21)3-4-18(7-12)5-6-22-8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)/t12-/m0/s1.
What are the key properties of (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 323.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-propan-2-yl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97017664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).