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

C21H28Cl2N2O4 — CID 54645614

IUPAC3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H28Cl2N2O4/c22-15-9-14(10-16(23)11-15)20(27)24-8-7-17-5-6-18(19(12-26)29-17)25-21(28)13-3-1-2-4-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18+,19-/m0/s1
InChIKeyBEXHONHOIJOFFZ-OTWHNJEPSA-N
MW443.37 g/mol
LogP3.33
Rot. Bonds7

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

3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide (PubChem CID 54645614) has the molecular formula C21H28Cl2N2O4 and a molecular weight of 443.37 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
PubChem CID54645614
Molecular FormulaC21H28Cl2N2O4
Molecular Weight443.37 g/mol
Exact Mass442.14
IUPAC Name3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H28Cl2N2O4/c22-15-9-14(10-16(23)11-15)20(27)24-8-7-17-5-6-18(19(12-26)29-17)25-21(28)13-3-1-2-4-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18+,19-/m0/s1
InChIKeyBEXHONHOIJOFFZ-OTWHNJEPSA-N
XLogP3.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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
3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
CID 54640857
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640695
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54645194
N-[(2R,3R,6R)-6-[2-(cyclopentanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54645634
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[2-[(2S,5S,6S)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54640588
N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopentanecarboxamide
CID 54645539

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide (CID 54645614) is 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide is O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
The InChIKey is BEXHONHOIJOFFZ-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4/c22-15-9-14(10-16(23)11-15)20(27)24-8-7-17-5-6-18(19(12-26)29-17)25-21(28)13-3-1-2-4-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18+,19-/m0/s1.
What are the key properties of 3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide?
3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide has a molecular weight of 443.37 g/mol, XLogP of 3.33, 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-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide is sourced from PubChem (CID 54645614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).