(1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide

C26H24FNO5 — CID 93114463

IUPAC(1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
SMILESCC(C)[C@]1(O)O[C@@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1
InChIInChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)/t23-,24+,25+,26+/m1/s1
InChIKeyNNEBPPHOMFPLDK-RSYZFUPGSA-N
MW449.48 g/mol
LogP3.65
Rot. Bonds5

About (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide

(1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 93114463) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID93114463
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name(1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
SMILESCC(C)[C@]1(O)O[C@@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1
InChIInChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)/t23-,24+,25+,26+/m1/s1
InChIKeyNNEBPPHOMFPLDK-RSYZFUPGSA-N
XLogP3.65
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

(1R,2R,4R,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
CID 98051843
4-(4-fluorophenyl)-2,4-dihydroxy-5-phenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 142759682
4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide
CID 71313457
(1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide
CID 98453476
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
N-(4-fluorophenyl)-3-phenyloxetane-3-carboxamide
CID 154632266
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
[(1S)-1-(4-fluorophenyl)ethyl] N-phenylcarbamate
CID 174582664
(2S)-N-(4-fluorophenyl)-2-(4-phenylanilino)propanamide
CID 7830345
N-(4-fluorophenyl)-2-(4-phenylanilino)propanamide
CID 4879692
N-(4-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979554
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide (CID 93114463) is (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide is CC(C)[C@]1(O)O[C@@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1.
What is the InChIKey of (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is NNEBPPHOMFPLDK-RSYZFUPGSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)/t23-,24+,25+,26+/m1/s1.
What are the key properties of (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide?
(1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 93114463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).