(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C29H31Cl3F3N3O4 — CID 44529355

IUPAC(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30Cl3N3O2.C2HF3O2/c28-23-9-4-21(5-10-23)7-12-26(34)31-14-2-1-3-15-32-16-18-33(19-17-32)27(35)13-8-22-6-11-24(29)25(30)20-22;3-2(4,5)1(6)7/h4-13,20H,1-3,14-19H2,(H,31,34);(H,6,7)/b12-7+,13-8?;
InChIKeyPTNSSOYTJUGYAK-ICSOMDRGSA-N
MW648.94 g/mol
LogP6.44
Rot. Bonds10

About (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 44529355) has the molecular formula C29H31Cl3F3N3O4 and a molecular weight of 648.94 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID44529355
Molecular FormulaC29H31Cl3F3N3O4
Molecular Weight648.94 g/mol
Exact Mass647.13
IUPAC Name(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30Cl3N3O2.C2HF3O2/c28-23-9-4-21(5-10-23)7-12-26(34)31-14-2-1-3-15-32-16-18-33(19-17-32)27(35)13-8-22-6-11-24(29)25(30)20-22;3-2(4,5)1(6)7/h4-13,20H,1-3,14-19H2,(H,31,34);(H,6,7)/b12-7+,13-8?;
InChIKeyPTNSSOYTJUGYAK-ICSOMDRGSA-N
XLogP6.44
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 44529355) is (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid is O=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is PTNSSOYTJUGYAK-ICSOMDRGSA-N. The full InChI is InChI=1S/C27H30Cl3N3O2.C2HF3O2/c28-23-9-4-21(5-10-23)7-12-26(34)31-14-2-1-3-15-32-16-18-33(19-17-32)27(35)13-8-22-6-11-24(29)25(30)20-22;3-2(4,5)1(6)7/h4-13,20H,1-3,14-19H2,(H,31,34);(H,6,7)/b12-7+,13-8?;.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 648.94 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).