methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate

C23H24F3NO5 — CID 139192801

IUPACmethyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)[C@H](NC=O)[C@@H]1C[C@H](CCc2ccccc2)O[C@](c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C23H24F3NO5/c1-30-21(29)20(27-15-28)19-14-18(13-12-16-8-4-2-5-9-16)31-22(32-19,23(24,25)26)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3,(H,27,28)/t18-,19-,20+,22-/m0/s1
InChIKeyWZDCUIBOFOYFFP-KEZQHZCBSA-N
MW451.44 g/mol
LogP3.50
Rot. Bonds8

About methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate

methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 139192801) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
PubChem CID139192801
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Namemethyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)[C@H](NC=O)[C@@H]1C[C@H](CCc2ccccc2)O[C@](c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C23H24F3NO5/c1-30-21(29)20(27-15-28)19-14-18(13-12-16-8-4-2-5-9-16)31-22(32-19,23(24,25)26)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3,(H,27,28)/t18-,19-,20+,22-/m0/s1
InChIKeyWZDCUIBOFOYFFP-KEZQHZCBSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate (CID 139192801) is methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate is COC(=O)[C@H](NC=O)[C@@H]1C[C@H](CCc2ccccc2)O[C@](c2ccccc2)(C(F)(F)F)O1.
What is the InChIKey of methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is WZDCUIBOFOYFFP-KEZQHZCBSA-N. The full InChI is InChI=1S/C23H24F3NO5/c1-30-21(29)20(27-15-28)19-14-18(13-12-16-8-4-2-5-9-16)31-22(32-19,23(24,25)26)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3,(H,27,28)/t18-,19-,20+,22-/m0/s1.
What are the key properties of methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 451.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-formamido-2-[(2S,4S,6S)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 139192801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).