3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

C24H25Cl2F3N2O3 — CID 44526997

IUPAC3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NC1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24Cl2N2O.C2HF3O2/c23-20-8-6-18(16-21(20)24)7-9-22(27)25-19-11-14-26(15-12-19)13-10-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,19H,10-15H2,(H,25,27);(H,6,7)
InChIKeyZUDFZZGUVNYPOB-UHFFFAOYSA-N
MW517.38 g/mol
LogP5.46
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 44526997) has the molecular formula C24H25Cl2F3N2O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID44526997
Molecular FormulaC24H25Cl2F3N2O3
Molecular Weight517.38 g/mol
Exact Mass516.12
IUPAC Name3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NC1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24Cl2N2O.C2HF3O2/c23-20-8-6-18(16-21(20)24)7-9-22(27)25-19-11-14-26(15-12-19)13-10-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,19H,10-15H2,(H,25,27);(H,6,7)
InChIKeyZUDFZZGUVNYPOB-UHFFFAOYSA-N
XLogP5.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525568
3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride
CID 70426840
(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride
CID 70426836
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(E)-3-phenyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enamide
CID 108563408
(Z)-3-(3-chloro-4-methylphenyl)-N-[1-(cyclopentylmethyl)piperidin-4-yl]prop-2-enamide
CID 97456591
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 44526997) is 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is O=C(C=Cc1ccc(Cl)c(Cl)c1)NC1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZUDFZZGUVNYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O.C2HF3O2/c23-20-8-6-18(16-21(20)24)7-9-22(27)25-19-11-14-26(15-12-19)13-10-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,19H,10-15H2,(H,25,27);(H,6,7).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.38 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).