2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide

C25H22Cl3F3N6O4 — CID 87160646

IUPAC2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide
SMILESCC(C)(NC(=O)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C/C(F)(F)F)c1=O)c1cccc(Cl)c1Cl)C(N)=O
InChIInChI=1S/C25H22Cl3F3N6O4/c1-24(2,22(32)40)34-21(39)19(15-4-3-5-16(27)18(15)28)33-17(38)12-37-23(41)36(11-10-25(29,30)31)20(35-37)13-6-8-14(26)9-7-13/h3-11,19H,12H2,1-2H3,(H2,32,40)(H,33,38)(H,34,39)/b11-10+
InChIKeyZVLWSPQHPJGEPT-ZHACJKMWSA-N
MW633.84 g/mol
LogP3.94
Rot. Bonds9

About 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide

2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide (PubChem CID 87160646) has the molecular formula C25H22Cl3F3N6O4 and a molecular weight of 633.84 g/mol. Its IUPAC name is 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide
PubChem CID87160646
Molecular FormulaC25H22Cl3F3N6O4
Molecular Weight633.84 g/mol
Exact Mass632.07
IUPAC Name2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide
SMILESCC(C)(NC(=O)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C/C(F)(F)F)c1=O)c1cccc(Cl)c1Cl)C(N)=O
InChIInChI=1S/C25H22Cl3F3N6O4/c1-24(2,22(32)40)34-21(39)19(15-4-3-5-16(27)18(15)28)33-17(38)12-37-23(41)36(11-10-25(29,30)31)20(35-37)13-6-8-14(26)9-7-13/h3-11,19H,12H2,1-2H3,(H2,32,40)(H,33,38)(H,34,39)/b11-10+
InChIKeyZVLWSPQHPJGEPT-ZHACJKMWSA-N
XLogP3.94
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.84
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentanamide
CID 157363028
N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide
CID 161499108
[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
CID 66635656
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid
CID 66778393
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide
CID 147608977
(Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid
CID 58012261
2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide
CID 59536775
N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 130349794
[2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate
CID 130349942
N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 91430191
methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate
CID 58011837
[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate
CID 158829365

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide?
The IUPAC name of 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide (CID 87160646) is 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide.
What is the SMILES notation for 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide?
The canonical SMILES for 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide is CC(C)(NC(=O)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C/C(F)(F)F)c1=O)c1cccc(Cl)c1Cl)C(N)=O.
What is the InChIKey of 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide?
The InChIKey is ZVLWSPQHPJGEPT-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H22Cl3F3N6O4/c1-24(2,22(32)40)34-21(39)19(15-4-3-5-16(27)18(15)28)33-17(38)12-37-23(41)36(11-10-25(29,30)31)20(35-37)13-6-8-14(26)9-7-13/h3-11,19H,12H2,1-2H3,(H2,32,40)(H,33,38)(H,34,39)/b11-10+.
What are the key properties of 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide?
2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide has a molecular weight of 633.84 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide is sourced from PubChem (CID 87160646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).