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

C33H32Cl2F5N3O4 — CID 134280757

IUPAC4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C33H32Cl2F5N3O4/c1-19(2)28(29(45)33(39,40)31(47)41-18-32(36,37)38)43-30(46)26(15-20-9-5-3-6-10-20)42-27(44)17-23(21-11-7-4-8-12-21)22-13-14-24(34)25(35)16-22/h3-14,16,19,23,26,28H,15,17-18H2,1-2H3,(H,41,47)(H,42,44)(H,43,46)
InChIKeyTYHOLAGNAQGXAL-UHFFFAOYSA-N
MW700.53 g/mol
LogP6.27
Rot. Bonds14

About 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

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 (PubChem CID 134280757) has the molecular formula C33H32Cl2F5N3O4 and a molecular weight of 700.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID134280757
Molecular FormulaC33H32Cl2F5N3O4
Molecular Weight700.53 g/mol
Exact Mass699.17
IUPAC Name4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C33H32Cl2F5N3O4/c1-19(2)28(29(45)33(39,40)31(47)41-18-32(36,37)38)43-30(46)26(15-20-9-5-3-6-10-20)42-27(44)17-23(21-11-7-4-8-12-21)22-13-14-24(34)25(35)16-22/h3-14,16,19,23,26,28H,15,17-18H2,1-2H3,(H,41,47)(H,42,44)(H,43,46)
InChIKeyTYHOLAGNAQGXAL-UHFFFAOYSA-N
XLogP6.27
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.53
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(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
(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
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689592
(4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 145185629
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
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
3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
CID 148575511
4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
CID 122689621
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
CID 122689619
4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
CID 122689601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is TYHOLAGNAQGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2F5N3O4/c1-19(2)28(29(45)33(39,40)31(47)41-18-32(36,37)38)43-30(46)26(15-20-9-5-3-6-10-20)42-27(44)17-23(21-11-7-4-8-12-21)22-13-14-24(34)25(35)16-22/h3-14,16,19,23,26,28H,15,17-18H2,1-2H3,(H,41,47)(H,42,44)(H,43,46).
What are the key properties of 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?
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 has a molecular weight of 700.53 g/mol, XLogP of 6.27, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134280757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).