(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide

C21H20Cl2F2N2O5 — CID 166896196

IUPAC(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CC(=O)NCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H20Cl2F2N2O5/c22-15-3-1-12(7-17(15)24)19(29)10-27-20(30)8-13(28)5-6-26-21(31)11-32-14-2-4-16(23)18(25)9-14/h1-4,7,9,13,28H,5-6,8,10-11H2,(H,26,31)(H,27,30)/t13-/m0/s1
InChIKeyCUTYLRIGLJNMHL-ZDUSSCGKSA-N
MW489.30 g/mol
LogP2.91
Rot. Bonds11

About (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide

(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide (PubChem CID 166896196) has the molecular formula C21H20Cl2F2N2O5 and a molecular weight of 489.30 g/mol. Its IUPAC name is (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide.

Molecular Properties

Compound Name(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
PubChem CID166896196
Molecular FormulaC21H20Cl2F2N2O5
Molecular Weight489.30 g/mol
Exact Mass488.07
IUPAC Name(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CC(=O)NCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H20Cl2F2N2O5/c22-15-3-1-12(7-17(15)24)19(29)10-27-20(30)8-13(28)5-6-26-21(31)11-32-14-2-4-16(23)18(25)9-14/h1-4,7,9,13,28H,5-6,8,10-11H2,(H,26,31)(H,27,30)/t13-/m0/s1
InChIKeyCUTYLRIGLJNMHL-ZDUSSCGKSA-N
XLogP2.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.30
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-3-hydroxypentanamide
CID 138736711
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
CID 138736159
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 138736340
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-[(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-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide?
The IUPAC name of (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide (CID 166896196) is (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide.
What is the SMILES notation for (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide?
The canonical SMILES for (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide is O=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CC(=O)NCC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide?
The InChIKey is CUTYLRIGLJNMHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O5/c22-15-3-1-12(7-17(15)24)19(29)10-27-20(30)8-13(28)5-6-26-21(31)11-32-14-2-4-16(23)18(25)9-14/h1-4,7,9,13,28H,5-6,8,10-11H2,(H,26,31)(H,27,30)/t13-/m0/s1.
What are the key properties of (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide?
(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide has a molecular weight of 489.30 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide is sourced from PubChem (CID 166896196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).