1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione

C18H25F3N2O6 — CID 102321018

IUPAC1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CC(CC(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F
InChIInChI=1S/C18H25F3N2O6/c1-9(2)12-7-28-16(26)22(12)14(24)5-11(18(19,20)21)6-15(25)23-13(10(3)4)8-29-17(23)27/h9-13H,5-8H2,1-4H3/t12-,13-/m1/s1
InChIKeyUPTMNRCUKIDFGN-CHWSQXEVSA-N
MW422.40 g/mol
LogP2.95
Rot. Bonds6

About 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione

1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione (PubChem CID 102321018) has the molecular formula C18H25F3N2O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione
PubChem CID102321018
Molecular FormulaC18H25F3N2O6
Molecular Weight422.40 g/mol
Exact Mass422.17
IUPAC Name1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CC(CC(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F
InChIInChI=1S/C18H25F3N2O6/c1-9(2)12-7-28-16(26)22(12)14(24)5-11(18(19,20)21)6-15(25)23-13(10(3)4)8-29-17(23)27/h9-13H,5-8H2,1-4H3/t12-,13-/m1/s1
InChIKeyUPTMNRCUKIDFGN-CHWSQXEVSA-N
XLogP2.95
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanoic acid
CID 57209681
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
3-(2-cyclopentylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10082966
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
2,2-dimethyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentanoic acid
CID 118343251
(4S)-3-(3-hydroxydecanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15400986
(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 91390959
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
5-bromo-1-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pentane-1,4-dione
CID 21468642
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 45080957
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
3-[3-(3,5-difluorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 76723696

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione?
The IUPAC name of 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione (CID 102321018) is 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione.
What is the SMILES notation for 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione?
The canonical SMILES for 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione is CC(C)[C@H]1COC(=O)N1C(=O)CC(CC(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F.
What is the InChIKey of 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione?
The InChIKey is UPTMNRCUKIDFGN-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25F3N2O6/c1-9(2)12-7-28-16(26)22(12)14(24)5-11(18(19,20)21)6-15(25)23-13(10(3)4)8-29-17(23)27/h9-13H,5-8H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione?
1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione has a molecular weight of 422.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione is sourced from PubChem (CID 102321018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).