5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide

C21H21ClF4N2O4 — CID 138736159

IUPAC5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF4N2O4/c22-17-5-4-16(10-18(17)23)32-12-20(31)27-7-6-15(29)9-19(30)28-11-13-2-1-3-14(8-13)21(24,25)26/h1-5,8,10,15,29H,6-7,9,11-12H2,(H,27,31)(H,28,30)
InChIKeyBHTHUEPRTGPESU-UHFFFAOYSA-N
MW476.85 g/mol
LogP3.45
Rot. Bonds10

About 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide (PubChem CID 138736159) has the molecular formula C21H21ClF4N2O4 and a molecular weight of 476.85 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
PubChem CID138736159
Molecular FormulaC21H21ClF4N2O4
Molecular Weight476.85 g/mol
Exact Mass476.11
IUPAC Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF4N2O4/c22-17-5-4-16(10-18(17)23)32-12-20(31)27-7-6-15(29)9-19(30)28-11-13-2-1-3-14(8-13)21(24,25)26/h1-5,8,10,15,29H,6-7,9,11-12H2,(H,27,31)(H,28,30)
InChIKeyBHTHUEPRTGPESU-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 138736340
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-3-hydroxypentanamide
CID 138736711
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
CID 166896196
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
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
2-(2-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 8871375
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
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
The IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide (CID 138736159) is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
The canonical SMILES for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide is O=C(COc1ccc(Cl)c(F)c1)NCCC(O)CC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
The InChIKey is BHTHUEPRTGPESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O4/c22-17-5-4-16(10-18(17)23)32-12-20(31)27-7-6-15(29)9-19(30)28-11-13-2-1-3-14(8-13)21(24,25)26/h1-5,8,10,15,29H,6-7,9,11-12H2,(H,27,31)(H,28,30).
What are the key properties of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide has a molecular weight of 476.85 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 138736159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).