4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C32H30Cl2F5N3O4 — CID 122689454

IUPAC4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)C(NC(=O)C(NC(=O)CC(c1ccccc1)c1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H30Cl2F5N3O4/c1-18(2)26(28(44)32(38,39)30(46)40-17-31(35,36)37)42-29(45)27(20-11-7-4-8-12-20)41-25(43)16-24(19-9-5-3-6-10-19)21-13-22(33)15-23(34)14-21/h3-15,18,24,26-27H,16-17H2,1-2H3,(H,40,46)(H,41,43)(H,42,45)
InChIKeyMJUCJELYDLUTID-UHFFFAOYSA-N
MW686.51 g/mol
LogP6.40
Rot. Bonds13

About 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 122689454) has the molecular formula C32H30Cl2F5N3O4 and a molecular weight of 686.51 g/mol. Its IUPAC name is 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID122689454
Molecular FormulaC32H30Cl2F5N3O4
Molecular Weight686.51 g/mol
Exact Mass685.15
IUPAC Name4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)C(NC(=O)C(NC(=O)CC(c1ccccc1)c1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H30Cl2F5N3O4/c1-18(2)26(28(44)32(38,39)30(46)40-17-31(35,36)37)42-29(45)27(20-11-7-4-8-12-20)41-25(43)16-24(19-9-5-3-6-10-19)21-13-22(33)15-23(34)14-21/h3-15,18,24,26-27H,16-17H2,1-2H3,(H,40,46)(H,41,43)(H,42,45)
InChIKeyMJUCJELYDLUTID-UHFFFAOYSA-N
XLogP6.40
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.51
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689577
4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134280757
(4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 146568808
(4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 162043982
(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
CID 146506569
(4S)-4-[[(2S)-3-amino-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 146500807
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 137364811
N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364870
N-[3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364800
(4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 166728473
4-[[2-[[2-(3-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 138618633
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364920

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 122689454) is 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)C(NC(=O)C(NC(=O)CC(c1ccccc1)c1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is MJUCJELYDLUTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F5N3O4/c1-18(2)26(28(44)32(38,39)30(46)40-17-31(35,36)37)42-29(45)27(20-11-7-4-8-12-20)41-25(43)16-24(19-9-5-3-6-10-19)21-13-22(33)15-23(34)14-21/h3-15,18,24,26-27H,16-17H2,1-2H3,(H,40,46)(H,41,43)(H,42,45).
What are the key properties of 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 686.51 g/mol, XLogP of 6.40, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 122689454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).