3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide

C20H26Cl2N2O4 — CID 54645410

IUPAC3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H26Cl2N2O4/c21-14-8-13(9-15(22)10-14)19(26)23-7-6-16-4-5-17(18(11-25)28-16)24-20(27)12-2-1-3-12/h8-10,12,16-18,25H,1-7,11H2,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
InChIKeyIVUYJGYOJUFOBT-SQNIBIBYSA-N
MW429.34 g/mol
LogP2.94
Rot. Bonds7

About 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide

3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide (PubChem CID 54645410) has the molecular formula C20H26Cl2N2O4 and a molecular weight of 429.34 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
PubChem CID54645410
Molecular FormulaC20H26Cl2N2O4
Molecular Weight429.34 g/mol
Exact Mass428.13
IUPAC Name3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H26Cl2N2O4/c21-14-8-13(9-15(22)10-14)19(26)23-7-6-16-4-5-17(18(11-25)28-16)24-20(27)12-2-1-3-12/h8-10,12,16-18,25H,1-7,11H2,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
InChIKeyIVUYJGYOJUFOBT-SQNIBIBYSA-N
XLogP2.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[2-[(2R,5R,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645411
3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645614
N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
CID 54638581
N-[2-[(2R,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide
CID 54645626
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
CID 54640857
N-[2-[(2S,5S,6S)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54640588
3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640695
N-[2-[(2S,5S,6R)-5-acetamido-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645451
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54645194

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide (CID 54645410) is 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide is O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
The InChIKey is IVUYJGYOJUFOBT-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O4/c21-14-8-13(9-15(22)10-14)19(26)23-7-6-16-4-5-17(18(11-25)28-16)24-20(27)12-2-1-3-12/h8-10,12,16-18,25H,1-7,11H2,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1.
What are the key properties of 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide has a molecular weight of 429.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide is sourced from PubChem (CID 54645410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).