N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide

C18H28FN3O4 — CID 28961443

IUPACN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C18H28FN3O4/c1-21(2)7-8-22(3)16-14(26-15(11-23)17(16)24)10-20-18(25)12-5-4-6-13(19)9-12/h4-6,9,14-17,23-24H,7-8,10-11H2,1-3H3,(H,20,25)/t14-,15+,16+,17-/m1/s1
InChIKeyPNNGBOHBGNIZKV-LTIDMASMSA-N
MW369.44 g/mol
LogP-0.46
Rot. Bonds8

About N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide

N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 28961443) has the molecular formula C18H28FN3O4 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
PubChem CID28961443
Molecular FormulaC18H28FN3O4
Molecular Weight369.44 g/mol
Exact Mass369.21
IUPAC NameN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C18H28FN3O4/c1-21(2)7-8-22(3)16-14(26-15(11-23)17(16)24)10-20-18(25)12-5-4-6-13(19)9-12/h4-6,9,14-17,23-24H,7-8,10-11H2,1-3H3,(H,20,25)/t14-,15+,16+,17-/m1/s1
InChIKeyPNNGBOHBGNIZKV-LTIDMASMSA-N
XLogP-0.46
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide (CID 28961443) is N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1cccc(F)c1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is PNNGBOHBGNIZKV-LTIDMASMSA-N. The full InChI is InChI=1S/C18H28FN3O4/c1-21(2)7-8-22(3)16-14(26-15(11-23)17(16)24)10-20-18(25)12-5-4-6-13(19)9-12/h4-6,9,14-17,23-24H,7-8,10-11H2,1-3H3,(H,20,25)/t14-,15+,16+,17-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 369.44 g/mol, XLogP of -0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 28961443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).