4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H18Cl2F3N3O2 — CID 44529381

IUPAC4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18Cl2F3N3O2/c22-17-7-1-14(13-18(17)23)2-8-19(30)28-9-11-29(12-10-28)20(31)27-16-5-3-15(4-6-16)21(24,25)26/h1-8,13H,9-12H2,(H,27,31)/b8-2+
InChIKeyZRRXVXAPMKHMTM-KRXBUXKQSA-N
MW472.29 g/mol
LogP5.40
Rot. Bonds3

About 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 44529381) has the molecular formula C21H18Cl2F3N3O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID44529381
Molecular FormulaC21H18Cl2F3N3O2
Molecular Weight472.29 g/mol
Exact Mass471.07
IUPAC Name4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18Cl2F3N3O2/c22-17-7-1-14(13-18(17)23)2-8-19(30)28-9-11-29(12-10-28)20(31)27-16-5-3-15(4-6-16)21(24,25)26/h1-8,13H,9-12H2,(H,27,31)/b8-2+
InChIKeyZRRXVXAPMKHMTM-KRXBUXKQSA-N
XLogP5.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 44529381) is 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZRRXVXAPMKHMTM-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c22-17-7-1-14(13-18(17)23)2-8-19(30)28-9-11-29(12-10-28)20(31)27-16-5-3-15(4-6-16)21(24,25)26/h1-8,13H,9-12H2,(H,27,31)/b8-2+.
What are the key properties of 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 472.29 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44529381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).