N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide

C21H24Cl2FN3O4 — CID 155303138

IUPACN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
SMILESCN(CC(=O)NC[C@@H](O)CCNC(=O)COc1ccc(Cl)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2FN3O4/c1-27(15-4-2-14(22)3-5-15)12-20(29)26-11-16(28)8-9-25-21(30)13-31-17-6-7-18(23)19(24)10-17/h2-7,10,16,28H,8-9,11-13H2,1H3,(H,25,30)(H,26,29)/t16-/m0/s1
InChIKeyJBHWBMSVYLOBQG-INIZCTEOSA-N
MW472.34 g/mol
LogP2.63
Rot. Bonds11

About N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide (PubChem CID 155303138) has the molecular formula C21H24Cl2FN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
PubChem CID155303138
Molecular FormulaC21H24Cl2FN3O4
Molecular Weight472.34 g/mol
Exact Mass471.11
IUPAC NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
SMILESCN(CC(=O)NC[C@@H](O)CCNC(=O)COc1ccc(Cl)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2FN3O4/c1-27(15-4-2-14(22)3-5-15)12-20(29)26-11-16(28)8-9-25-21(30)13-31-17-6-7-18(23)19(24)10-17/h2-7,10,16,28H,8-9,11-13H2,1H3,(H,25,30)(H,26,29)/t16-/m0/s1
InChIKeyJBHWBMSVYLOBQG-INIZCTEOSA-N
XLogP2.63
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[2-(methoxymethyl)phenoxy]acetyl]amino]butyl]acetamide
CID 155303129
(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid
CID 155303446
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
CID 138632788
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide
CID 138632359

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide?
The IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide (CID 155303138) is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide.
What is the SMILES notation for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide?
The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide is CN(CC(=O)NC[C@@H](O)CCNC(=O)COc1ccc(Cl)c(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide?
The InChIKey is JBHWBMSVYLOBQG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O4/c1-27(15-4-2-14(22)3-5-15)12-20(29)26-11-16(28)8-9-25-21(30)13-31-17-6-7-18(23)19(24)10-17/h2-7,10,16,28H,8-9,11-13H2,1H3,(H,25,30)(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide?
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide has a molecular weight of 472.34 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide is sourced from PubChem (CID 155303138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).