(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide

C19H18F2N2O3 — CID 69290606

IUPAC(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide
SMILESCCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)ccc(CO)c1F
InChIInChI=1S/C19H18F2N2O3/c1-2-26-18(16-15(20)8-7-14(11-24)17(16)21)19(25)23-10-13-5-3-12(9-22)4-6-13/h3-8,18,24H,2,10-11H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyIMBMFZVBRORMTG-SFHVURJKSA-N
MW360.36 g/mol
LogP2.72
Rot. Bonds7

About (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide

(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide (PubChem CID 69290606) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide
PubChem CID69290606
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide
SMILESCCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)ccc(CO)c1F
InChIInChI=1S/C19H18F2N2O3/c1-2-26-18(16-15(20)8-7-14(11-24)17(16)21)19(25)23-10-13-5-3-12(9-22)4-6-13/h3-8,18,24H,2,10-11H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyIMBMFZVBRORMTG-SFHVURJKSA-N
XLogP2.72
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide?
The IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide (CID 69290606) is (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide?
The canonical SMILES for (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide is CCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)ccc(CO)c1F.
What is the InChIKey of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide?
The InChIKey is IMBMFZVBRORMTG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-2-26-18(16-15(20)8-7-14(11-24)17(16)21)19(25)23-10-13-5-3-12(9-22)4-6-13/h3-8,18,24H,2,10-11H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide?
(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide has a molecular weight of 360.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 69290606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).