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

C21H22ClF3N2O5 — CID 138632447

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
SMILESO=C(COc1ccc(C(F)F)cc1)NCC[C@H](O)CNC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C21H22ClF3N2O5/c22-17-6-5-16(9-18(17)23)32-12-20(30)27-10-14(28)7-8-26-19(29)11-31-15-3-1-13(2-4-15)21(24)25/h1-6,9,14,21,28H,7-8,10-12H2,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyNUWDRIBOZHHUAB-AWEZNQCLSA-N
MW474.86 g/mol
LogP2.86
Rot. Bonds12

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

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide (PubChem CID 138632447) has the molecular formula C21H22ClF3N2O5 and a molecular weight of 474.86 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
PubChem CID138632447
Molecular FormulaC21H22ClF3N2O5
Molecular Weight474.86 g/mol
Exact Mass474.12
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
SMILESO=C(COc1ccc(C(F)F)cc1)NCC[C@H](O)CNC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C21H22ClF3N2O5/c22-17-6-5-16(9-18(17)23)32-12-20(30)27-10-14(28)7-8-26-19(29)11-31-15-3-1-13(2-4-15)21(24)25/h1-6,9,14,21,28H,7-8,10-12H2,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyNUWDRIBOZHHUAB-AWEZNQCLSA-N
XLogP2.86
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(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-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
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
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264893
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
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
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide
CID 155303096

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide (CID 138632447) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide is O=C(COc1ccc(C(F)F)cc1)NCC[C@H](O)CNC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide?
The InChIKey is NUWDRIBOZHHUAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClF3N2O5/c22-17-6-5-16(9-18(17)23)32-12-20(30)27-10-14(28)7-8-26-19(29)11-31-15-3-1-13(2-4-15)21(24)25/h1-6,9,14,21,28H,7-8,10-12H2,(H,26,29)(H,27,30)/t14-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide has a molecular weight of 474.86 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 138632447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).