N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C28H30Cl2F6N4O4 — CID 44529221

IUPACN-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29Cl2F3N4O2.C2HF3O2/c27-22-9-8-21(18-23(22)28)33-25(37)35-15-13-34(14-16-35)12-3-1-2-11-32-24(36)10-7-19-5-4-6-20(17-19)26(29,30)31;3-2(4,5)1(6)7/h4-10,17-18H,1-3,11-16H2,(H,32,36)(H,33,37);(H,6,7)/b10-7+;
InChIKeyCUTZIEAZHXGEAE-HCUGZAAXSA-N
MW671.47 g/mol
LogP6.79
Rot. Bonds9

About N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44529221) has the molecular formula C28H30Cl2F6N4O4 and a molecular weight of 671.47 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44529221
Molecular FormulaC28H30Cl2F6N4O4
Molecular Weight671.47 g/mol
Exact Mass670.15
IUPAC NameN-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29Cl2F3N4O2.C2HF3O2/c27-22-9-8-21(18-23(22)28)33-25(37)35-15-13-34(14-16-35)12-3-1-2-11-32-24(36)10-7-19-5-4-6-20(17-19)26(29,30)31;3-2(4,5)1(6)7/h4-10,17-18H,1-3,11-16H2,(H,32,36)(H,33,37);(H,6,7)/b10-7+;
InChIKeyCUTZIEAZHXGEAE-HCUGZAAXSA-N
XLogP6.79
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.47
LogP ≤ 56.79
H-Bond Donors ≤ 53
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 N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44529221) is N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(/C=C/c1cccc(C(F)(F)F)c1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CUTZIEAZHXGEAE-HCUGZAAXSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O2.C2HF3O2/c27-22-9-8-21(18-23(22)28)33-25(37)35-15-13-34(14-16-35)12-3-1-2-11-32-24(36)10-7-19-5-4-6-20(17-19)26(29,30)31;3-2(4,5)1(6)7/h4-10,17-18H,1-3,11-16H2,(H,32,36)(H,33,37);(H,6,7)/b10-7+;.
What are the key properties of N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 671.47 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).