3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide

C23H27Cl2N3O5 — CID 54640695

IUPAC3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1
InChIInChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20-,21+/m1/s1
InChIKeyYKQIDJUJSSSEIT-NJYVYQBISA-N
MW496.39 g/mol
LogP3.85
Rot. Bonds8

About 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide

3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide (PubChem CID 54640695) has the molecular formula C23H27Cl2N3O5 and a molecular weight of 496.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
PubChem CID54640695
Molecular FormulaC23H27Cl2N3O5
Molecular Weight496.39 g/mol
Exact Mass495.13
IUPAC Name3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1
InChIInChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20-,21+/m1/s1
InChIKeyYKQIDJUJSSSEIT-NJYVYQBISA-N
XLogP3.85
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54641877
N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54641809
3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645614
3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645410
3,5-dichloro-N-[2-[(2R,5R,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645411
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639940
N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
CID 54638581
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
CID 54640857
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54642832

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide (CID 54640695) is 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide is COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1.
What is the InChIKey of 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
The InChIKey is YKQIDJUJSSSEIT-NJYVYQBISA-N. The full InChI is InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20-,21+/m1/s1.
What are the key properties of 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide has a molecular weight of 496.39 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide is sourced from PubChem (CID 54640695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).