N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C21H21ClF4N2O4 — CID 138632728

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21ClF4N2O4/c22-17-6-5-16(10-18(17)23)32-12-20(31)27-8-7-15(29)11-28-19(30)9-13-1-3-14(4-2-13)21(24,25)26/h1-6,10,15,29H,7-9,11-12H2,(H,27,31)(H,28,30)
InChIKeyAREMEYYGXWPIBT-UHFFFAOYSA-N
MW476.85 g/mol
LogP3.10
Rot. Bonds10

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

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 138632728) has the molecular formula C21H21ClF4N2O4 and a molecular weight of 476.85 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID138632728
Molecular FormulaC21H21ClF4N2O4
Molecular Weight476.85 g/mol
Exact Mass476.11
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21ClF4N2O4/c22-17-6-5-16(10-18(17)23)32-12-20(31)27-8-7-15(29)11-28-19(30)9-13-1-3-14(4-2-13)21(24,25)26/h1-6,10,15,29H,7-9,11-12H2,(H,27,31)(H,28,30)
InChIKeyAREMEYYGXWPIBT-UHFFFAOYSA-N
XLogP3.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.85
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide
CID 138632457
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 138632795
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]-3-hydroxybutyl]-5-(trifluoromethyl)furan-3-carboxamide
CID 155265120
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
CID 155264762
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
CID 138736159
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
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
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264893

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 138632728) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AREMEYYGXWPIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O4/c22-17-6-5-16(10-18(17)23)32-12-20(31)27-8-7-15(29)11-28-19(30)9-13-1-3-14(4-2-13)21(24,25)26/h1-6,10,15,29H,7-9,11-12H2,(H,27,31)(H,28,30).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 476.85 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 138632728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).