N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide

C19H20ClN3O5 — CID 118652166

IUPACN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cnccc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20ClN3O5/c20-14-6-7-21-8-13(14)18(26)22-9-15-16(24)19(27,11-28-15)10-23-17(25)12-4-2-1-3-5-12/h1-8,15-16,24,27H,9-11H2,(H,22,26)(H,23,25)/t15-,16-,19+/m1/s1
InChIKeyWAQJBAWSNDDMDD-MDZRGWNJSA-N
MW405.84 g/mol
LogP0.39
Rot. Bonds6

About N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide

N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide (PubChem CID 118652166) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide
PubChem CID118652166
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cnccc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20ClN3O5/c20-14-6-7-21-8-13(14)18(26)22-9-15-16(24)19(27,11-28-15)10-23-17(25)12-4-2-1-3-5-12/h1-8,15-16,24,27H,9-11H2,(H,22,26)(H,23,25)/t15-,16-,19+/m1/s1
InChIKeyWAQJBAWSNDDMDD-MDZRGWNJSA-N
XLogP0.39
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide?
The IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide (CID 118652166) is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide is O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cnccc2Cl)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide?
The InChIKey is WAQJBAWSNDDMDD-MDZRGWNJSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c20-14-6-7-21-8-13(14)18(26)22-9-15-16(24)19(27,11-28-15)10-23-17(25)12-4-2-1-3-5-12/h1-8,15-16,24,27H,9-11H2,(H,22,26)(H,23,25)/t15-,16-,19+/m1/s1.
What are the key properties of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide?
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide has a molecular weight of 405.84 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide is sourced from PubChem (CID 118652166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).