2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide

C20H21ClF4N2O5S — CID 138632457

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21ClF4N2O5S/c21-17-6-5-16(9-18(17)22)32-11-19(29)26-8-7-15(28)10-27-33(30,31)12-13-1-3-14(4-2-13)20(23,24)25/h1-6,9,15,27-28H,7-8,10-12H2,(H,26,29)/t15-/m0/s1
InChIKeyCWWWSTUJDHABFL-HNNXBMFYSA-N
MW512.91 g/mol
LogP2.86
Rot. Bonds11

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide (PubChem CID 138632457) has the molecular formula C20H21ClF4N2O5S and a molecular weight of 512.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide
PubChem CID138632457
Molecular FormulaC20H21ClF4N2O5S
Molecular Weight512.91 g/mol
Exact Mass512.08
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21ClF4N2O5S/c21-17-6-5-16(9-18(17)22)32-11-19(29)26-8-7-15(28)10-27-33(30,31)12-13-1-3-14(4-2-13)20(23,24)25/h1-6,9,15,27-28H,7-8,10-12H2,(H,26,29)/t15-/m0/s1
InChIKeyCWWWSTUJDHABFL-HNNXBMFYSA-N
XLogP2.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.91
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
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
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
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
CID 138736159
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
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
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-3-methylphenoxy)-2-methylpropanamide
CID 138632359

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide (CID 138632457) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide?
The InChIKey is CWWWSTUJDHABFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClF4N2O5S/c21-17-6-5-16(9-18(17)22)32-11-19(29)26-8-7-15(28)10-27-33(30,31)12-13-1-3-14(4-2-13)20(23,24)25/h1-6,9,15,27-28H,7-8,10-12H2,(H,26,29)/t15-/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide has a molecular weight of 512.91 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide is sourced from PubChem (CID 138632457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).