1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide

C26H28Cl2F3N3O2 — CID 90776730

IUPAC1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide
SMILESCC(c1ccccc1C(F)(F)F)C(NC(=O)C1(c2ccc(Cl)cc2Cl)CC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H28Cl2F3N3O2/c1-16(18-5-3-4-6-19(18)26(29,30)31)22(23(35)34-13-11-33(2)12-14-34)32-24(36)25(9-10-25)20-8-7-17(27)15-21(20)28/h3-8,15-16,22H,9-14H2,1-2H3,(H,32,36)
InChIKeyBJJKRJBCKXFHKH-UHFFFAOYSA-N
MW542.43 g/mol
LogP5.11
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide

1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide (PubChem CID 90776730) has the molecular formula C26H28Cl2F3N3O2 and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide
PubChem CID90776730
Molecular FormulaC26H28Cl2F3N3O2
Molecular Weight542.43 g/mol
Exact Mass541.15
IUPAC Name1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide
SMILESCC(c1ccccc1C(F)(F)F)C(NC(=O)C1(c2ccc(Cl)cc2Cl)CC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H28Cl2F3N3O2/c1-16(18-5-3-4-6-19(18)26(29,30)31)22(23(35)34-13-11-33(2)12-14-34)32-24(36)25(9-10-25)20-8-7-17(27)15-21(20)28/h3-8,15-16,22H,9-14H2,1-2H3,(H,32,36)
InChIKeyBJJKRJBCKXFHKH-UHFFFAOYSA-N
XLogP5.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide (CID 90776730) is 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide is CC(c1ccccc1C(F)(F)F)C(NC(=O)C1(c2ccc(Cl)cc2Cl)CC1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is BJJKRJBCKXFHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F3N3O2/c1-16(18-5-3-4-6-19(18)26(29,30)31)22(23(35)34-13-11-33(2)12-14-34)32-24(36)25(9-10-25)20-8-7-17(27)15-21(20)28/h3-8,15-16,22H,9-14H2,1-2H3,(H,32,36).
What are the key properties of 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide?
1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 542.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90776730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).