2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate

C32H29F3N2O9 — CID 171500256

IUPAC2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCOc1ccc(C(OC2CO[C@@H](n3cc(C(=O)OCC(F)(F)F)c(=O)[nH]c3=O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H29F3N2O9/c1-42-22-12-8-20(9-13-22)32(19-6-4-3-5-7-19,21-10-14-23(43-2)15-11-21)46-25-17-44-28(26(25)38)37-16-24(27(39)36-30(37)41)29(40)45-18-31(33,34)35/h3-16,25-26,28,38H,17-18H2,1-2H3,(H,36,39,41)/t25?,26-,28+/m0/s1
InChIKeyQATRFMMJVKMFFJ-ZLEDJERYSA-N
MW642.58 g/mol
LogP3.54
Rot. Bonds10

About 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate

2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 171500256) has the molecular formula C32H29F3N2O9 and a molecular weight of 642.58 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
PubChem CID171500256
Molecular FormulaC32H29F3N2O9
Molecular Weight642.58 g/mol
Exact Mass642.18
IUPAC Name2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCOc1ccc(C(OC2CO[C@@H](n3cc(C(=O)OCC(F)(F)F)c(=O)[nH]c3=O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H29F3N2O9/c1-42-22-12-8-20(9-13-22)32(19-6-4-3-5-7-19,21-10-14-23(43-2)15-11-21)46-25-17-44-28(26(25)38)37-16-24(27(39)36-30(37)41)29(40)45-18-31(33,34)35/h3-16,25-26,28,38H,17-18H2,1-2H3,(H,36,39,41)/t25?,26-,28+/m0/s1
InChIKeyQATRFMMJVKMFFJ-ZLEDJERYSA-N
XLogP3.54
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate (CID 171500256) is 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate is COc1ccc(C(OC2CO[C@@H](n3cc(C(=O)OCC(F)(F)F)c(=O)[nH]c3=O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is QATRFMMJVKMFFJ-ZLEDJERYSA-N. The full InChI is InChI=1S/C32H29F3N2O9/c1-42-22-12-8-20(9-13-22)32(19-6-4-3-5-7-19,21-10-14-23(43-2)15-11-21)46-25-17-44-28(26(25)38)37-16-24(27(39)36-30(37)41)29(40)45-18-31(33,34)35/h3-16,25-26,28,38H,17-18H2,1-2H3,(H,36,39,41)/t25?,26-,28+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 642.58 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-[(2R,3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 171500256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).