5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione

C16H26F3N3O2 — CID 167827383

IUPAC5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(C)CC1CNC(=O)N(CC2CCN(CC(F)(F)F)C2)C1=O
InChIInChI=1S/C16H26F3N3O2/c1-15(2,3)6-12-7-20-14(24)22(13(12)23)9-11-4-5-21(8-11)10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,24)
InChIKeyCJSYJWICFONXGO-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.47
Rot. Bonds4

About 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione

5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 167827383) has the molecular formula C16H26F3N3O2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID167827383
Molecular FormulaC16H26F3N3O2
Molecular Weight349.40 g/mol
Exact Mass349.20
IUPAC Name5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(C)CC1CNC(=O)N(CC2CCN(CC(F)(F)F)C2)C1=O
InChIInChI=1S/C16H26F3N3O2/c1-15(2,3)6-12-7-20-14(24)22(13(12)23)9-11-4-5-21(8-11)10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,24)
InChIKeyCJSYJWICFONXGO-UHFFFAOYSA-N
XLogP2.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione (CID 167827383) is 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione is CC(C)(C)CC1CNC(=O)N(CC2CCN(CC(F)(F)F)C2)C1=O.
What is the InChIKey of 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is CJSYJWICFONXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O2/c1-15(2,3)6-12-7-20-14(24)22(13(12)23)9-11-4-5-21(8-11)10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,24).
What are the key properties of 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione?
5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 349.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167827383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).