(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

C23H22Cl3F3N2O4 — CID 122508336

IUPAC(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCC(C)[C@@](F)(NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)F
InChIInChI=1S/C23H22Cl3F3N2O4/c1-12(2)23(29,20(33)21(27)28)31-22(34)18(7-13-3-5-14(24)6-4-13)30-19(32)11-35-17-9-15(25)8-16(26)10-17/h3-6,8-10,12,18,21H,7,11H2,1-2H3,(H,30,32)(H,31,34)/t18-,23+/m0/s1
InChIKeyHYDPHVRSXDRAPJ-FDDCHVKYSA-N
MW553.79 g/mol
LogP5.03
Rot. Bonds11

About (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (PubChem CID 122508336) has the molecular formula C23H22Cl3F3N2O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
PubChem CID122508336
Molecular FormulaC23H22Cl3F3N2O4
Molecular Weight553.79 g/mol
Exact Mass552.06
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCC(C)[C@@](F)(NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)F
InChIInChI=1S/C23H22Cl3F3N2O4/c1-12(2)23(29,20(33)21(27)28)31-22(34)18(7-13-3-5-14(24)6-4-13)30-19(32)11-35-17-9-15(25)8-16(26)10-17/h3-6,8-10,12,18,21H,7,11H2,1-2H3,(H,30,32)(H,31,34)/t18-,23+/m0/s1
InChIKeyHYDPHVRSXDRAPJ-FDDCHVKYSA-N
XLogP5.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
CID 146569261
(4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide
CID 147541700
(4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide
CID 146568793
4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
CID 122689601
(4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
CID 122689653
2-(3,5-dichlorophenoxy)-N-propan-2-ylacetamide
CID 84603835
(4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
CID 146568952
(4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
CID 122689671
N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide
CID 159036191
(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide
CID 146506558
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 123862391
2-(3,5-dichlorophenoxy)-N-(1-phenylethyl)acetamide
CID 18165800

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (CID 122508336) is (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is CC(C)[C@@](F)(NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)F.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The InChIKey is HYDPHVRSXDRAPJ-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H22Cl3F3N2O4/c1-12(2)23(29,20(33)21(27)28)31-22(34)18(7-13-3-5-14(24)6-4-13)30-19(32)11-35-17-9-15(25)8-16(26)10-17/h3-6,8-10,12,18,21H,7,11H2,1-2H3,(H,30,32)(H,31,34)/t18-,23+/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide has a molecular weight of 553.79 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is sourced from PubChem (CID 122508336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).