N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide

C23H27Cl2FN2O5 — CID 138632359

IUPACN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide
SMILESCc1cc(OC(C)(C)C(=O)NC[C@@H](O)CCNC(=O)COc2ccc(Cl)c(F)c2)ccc1Cl
InChIInChI=1S/C23H27Cl2FN2O5/c1-14-10-17(5-6-18(14)24)33-23(2,3)22(31)28-12-15(29)8-9-27-21(30)13-32-16-4-7-19(25)20(26)11-16/h4-7,10-11,15,29H,8-9,12-13H2,1-3H3,(H,27,30)(H,28,31)/t15-/m0/s1
InChIKeyWZERBSPTESROSW-HNNXBMFYSA-N
MW501.38 g/mol
LogP3.66
Rot. Bonds11

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

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide (PubChem CID 138632359) has the molecular formula C23H27Cl2FN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide
PubChem CID138632359
Molecular FormulaC23H27Cl2FN2O5
Molecular Weight501.38 g/mol
Exact Mass500.13
IUPAC NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide
SMILESCc1cc(OC(C)(C)C(=O)NC[C@@H](O)CCNC(=O)COc2ccc(Cl)c(F)c2)ccc1Cl
InChIInChI=1S/C23H27Cl2FN2O5/c1-14-10-17(5-6-18(14)24)33-23(2,3)22(31)28-12-15(29)8-9-27-21(30)13-32-16-4-7-19(25)20(26)11-16/h4-7,10-11,15,29H,8-9,12-13H2,1-3H3,(H,27,30)(H,28,31)/t15-/m0/s1
InChIKeyWZERBSPTESROSW-HNNXBMFYSA-N
XLogP3.66
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(4-chloro-3-methylphenoxy)-N-(2-hydroxybutyl)acetamide
CID 66937964
3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
CID 155264678
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[2-(methoxymethyl)phenoxy]acetyl]amino]butyl]acetamide
CID 155303129
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide?
The IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide (CID 138632359) is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide?
The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide is Cc1cc(OC(C)(C)C(=O)NC[C@@H](O)CCNC(=O)COc2ccc(Cl)c(F)c2)ccc1Cl.
What is the InChIKey of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide?
The InChIKey is WZERBSPTESROSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O5/c1-14-10-17(5-6-18(14)24)33-23(2,3)22(31)28-12-15(29)8-9-27-21(30)13-32-16-4-7-19(25)20(26)11-16/h4-7,10-11,15,29H,8-9,12-13H2,1-3H3,(H,27,30)(H,28,31)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide?
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide has a molecular weight of 501.38 g/mol, XLogP of 3.66, 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-3-methylphenoxy)-2-methylpropanamide is sourced from PubChem (CID 138632359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).