N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid

C27H30Cl2F3N3O4 — CID 44525566

IUPACN-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)NCCCN2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29Cl2N3O2.C2HF3O2/c1-18-4-2-5-20(16-18)25(32)28-12-3-13-30-14-10-21(11-15-30)29-24(31)9-7-19-6-8-22(26)23(27)17-19;3-2(4,5)1(6)7/h2,4-9,16-17,21H,3,10-15H2,1H3,(H,28,32)(H,29,31);(H,6,7)/b9-7+;
InChIKeyFKRYBKDAZPSUMB-BXTVWIJMSA-N
MW588.45 g/mol
LogP5.35
Rot. Bonds8

About N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid

N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525566) has the molecular formula C27H30Cl2F3N3O4 and a molecular weight of 588.45 g/mol. Its IUPAC name is N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID44525566
Molecular FormulaC27H30Cl2F3N3O4
Molecular Weight588.45 g/mol
Exact Mass587.16
IUPAC NameN-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)NCCCN2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29Cl2N3O2.C2HF3O2/c1-18-4-2-5-20(16-18)25(32)28-12-3-13-30-14-10-21(11-15-30)29-24(31)9-7-19-6-8-22(26)23(27)17-19;3-2(4,5)1(6)7/h2,4-9,16-17,21H,3,10-15H2,1H3,(H,28,32)(H,29,31);(H,6,7)/b9-7+;
InChIKeyFKRYBKDAZPSUMB-BXTVWIJMSA-N
XLogP5.35
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.45
LogP ≤ 55.35
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-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid (CID 44525566) is N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)NCCCN2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FKRYBKDAZPSUMB-BXTVWIJMSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2.C2HF3O2/c1-18-4-2-5-20(16-18)25(32)28-12-3-13-30-14-10-21(11-15-30)29-24(31)9-7-19-6-8-22(26)23(27)17-19;3-2(4,5)1(6)7/h2,4-9,16-17,21H,3,10-15H2,1H3,(H,28,32)(H,29,31);(H,6,7)/b9-7+;.
What are the key properties of N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid?
N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.45 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).