3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C25H27F3N2O7 — CID 139643410

IUPAC3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1COC(C)OCCC
InChIInChI=1S/C25H27F3N2O7/c1-4-11-34-16(3)36-15-20-19(35-12-5-2)13-21(37-20)29-14-18(25(26,27)28)23(32)30(24(29)33)22(31)17-9-7-6-8-10-17/h2,6-10,14,16,19-21H,4,11-13,15H2,1,3H3/t16?,19-,20+,21+/m0/s1
InChIKeyATURNWFYPJRONC-FYBUIRDTSA-N
MW524.49 g/mol
LogP2.81
Rot. Bonds10

About 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139643410) has the molecular formula C25H27F3N2O7 and a molecular weight of 524.49 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID139643410
Molecular FormulaC25H27F3N2O7
Molecular Weight524.49 g/mol
Exact Mass524.18
IUPAC Name3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1COC(C)OCCC
InChIInChI=1S/C25H27F3N2O7/c1-4-11-34-16(3)36-15-20-19(35-12-5-2)13-21(37-20)29-14-18(25(26,27)28)23(32)30(24(29)33)22(31)17-9-7-6-8-10-17/h2,6-10,14,16,19-21H,4,11-13,15H2,1,3H3/t16?,19-,20+,21+/m0/s1
InChIKeyATURNWFYPJRONC-FYBUIRDTSA-N
XLogP2.81
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643390
3-benzoyl-1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643401
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611776
[(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 139611860
3-benzoyl-1-[4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 13387409
3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611645
1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611846
[(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 139611702
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611619
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate
CID 139653743
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139643410) is 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1COC(C)OCCC.
What is the InChIKey of 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is ATURNWFYPJRONC-FYBUIRDTSA-N. The full InChI is InChI=1S/C25H27F3N2O7/c1-4-11-34-16(3)36-15-20-19(35-12-5-2)13-21(37-20)29-14-18(25(26,27)28)23(32)30(24(29)33)22(31)17-9-7-6-8-10-17/h2,6-10,14,16,19-21H,4,11-13,15H2,1,3H3/t16?,19-,20+,21+/m0/s1.
What are the key properties of 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 524.49 g/mol, XLogP of 2.81, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139643410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).