(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide

C23H22ClFN2O2 — CID 35576773

IUPAC(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)c2ccccn2)cc1
InChIInChI=1S/C23H22ClFN2O2/c1-3-17-10-12-18(13-11-17)29-16(2)23(28)27(22-9-4-5-14-26-22)15-19-20(24)7-6-8-21(19)25/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1
InChIKeyYTKJUEMWFSUDPE-INIZCTEOSA-N
MW412.89 g/mol
LogP5.44
Rot. Bonds7

About (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide

(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide (PubChem CID 35576773) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide
PubChem CID35576773
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide
SMILESCCc1ccc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)c2ccccn2)cc1
InChIInChI=1S/C23H22ClFN2O2/c1-3-17-10-12-18(13-11-17)29-16(2)23(28)27(22-9-4-5-14-26-22)15-19-20(24)7-6-8-21(19)25/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1
InChIKeyYTKJUEMWFSUDPE-INIZCTEOSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-(2-methylphenoxy)-N-pyridin-2-ylacetamide
CID 35575456
N-benzyl-2-(3,4-dimethylphenoxy)-N-pyridin-2-ylpropanamide
CID 18830895
2-(4-methylphenoxy)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 67510388
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-pyridin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 35041654
N-(4-chlorophenyl)-2-phenoxy-N-(pyridin-2-ylmethyl)propanamide
CID 55889470
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(3-chloro-2-pyridinyl)-N-ethylpropanamide
CID 141423423
N-(2-chlorophenyl)-2-(4-ethylphenoxy)propanamide
CID 4953273
N-(2-hydroxyphenyl)-2-(4-methoxyphenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 108732542
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-(2-chloro-6-fluorophenyl)-1-(4-ethylphenyl)ethanone
CID 43160436
2-(4-ethylphenoxy)pentan-3-one
CID 64866307
N'-[2-(2-chloro-6-fluorophenyl)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 4820851

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide (CID 35576773) is (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide is CCc1ccc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)c2ccccn2)cc1.
What is the InChIKey of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide?
The InChIKey is YTKJUEMWFSUDPE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-3-17-10-12-18(13-11-17)29-16(2)23(28)27(22-9-4-5-14-26-22)15-19-20(24)7-6-8-21(19)25/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide?
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide has a molecular weight of 412.89 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenoxy)-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 35576773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).