N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide

C33H36F3NO5S2 — CID 23642965

IUPACN-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H](C1SCCCS1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1CO1)C(F)(F)F
InChIInChI=1S/C33H36F3NO5S2/c34-33(35,36)32(38)37-27(31-43-17-10-18-44-31)29(41-20-24-13-6-2-7-14-24)30(42-21-25-15-8-3-9-16-25)28(26-22-39-26)40-19-23-11-4-1-5-12-23/h1-9,11-16,26-31H,10,17-22H2,(H,37,38)/t26-,27-,28-,29-,30-/m1/s1
InChIKeyPLNRQTSWAZELSP-XZTOTZIXSA-N
MW647.78 g/mol
LogP6.38
Rot. Bonds15

About N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide

N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide (PubChem CID 23642965) has the molecular formula C33H36F3NO5S2 and a molecular weight of 647.78 g/mol. Its IUPAC name is N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide
PubChem CID23642965
Molecular FormulaC33H36F3NO5S2
Molecular Weight647.78 g/mol
Exact Mass647.20
IUPAC NameN-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H](C1SCCCS1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1CO1)C(F)(F)F
InChIInChI=1S/C33H36F3NO5S2/c34-33(35,36)32(38)37-27(31-43-17-10-18-44-31)29(41-20-24-13-6-2-7-14-24)30(42-21-25-15-8-3-9-16-25)28(26-22-39-26)40-19-23-11-4-1-5-12-23/h1-9,11-16,26-31H,10,17-22H2,(H,37,38)/t26-,27-,28-,29-,30-/m1/s1
InChIKeyPLNRQTSWAZELSP-XZTOTZIXSA-N
XLogP6.38
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-[(7S,8R,9R,10R,11R)-7-(hydroxymethyl)-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]acetamide
CID 23642966
2,2,2-trifluoro-N-[(7R,8R,9S,10R,11R)-11-hydroxy-8,9,10-tris(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-7-yl]acetamide
CID 23643057
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
N-[(2R,3R,4R,5S,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 10896306
N-[(2R,3S,4R,5S,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 70389421
N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 123759978
Ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluoro-2-sulfanylbutanoate
CID 123927514
N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide
CID 129015320
N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide
CID 129015325
N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2-difluoroacetamide
CID 129015345
molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 144963315
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
CID 156818388

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide (CID 23642965) is N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide is O=C(N[C@@H](C1SCCCS1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1CO1)C(F)(F)F.
What is the InChIKey of N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide?
The InChIKey is PLNRQTSWAZELSP-XZTOTZIXSA-N. The full InChI is InChI=1S/C33H36F3NO5S2/c34-33(35,36)32(38)37-27(31-43-17-10-18-44-31)29(41-20-24-13-6-2-7-14-24)30(42-21-25-15-8-3-9-16-25)28(26-22-39-26)40-19-23-11-4-1-5-12-23/h1-9,11-16,26-31H,10,17-22H2,(H,37,38)/t26-,27-,28-,29-,30-/m1/s1.
What are the key properties of N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide?
N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide has a molecular weight of 647.78 g/mol, XLogP of 6.38, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 23642965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).