(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one

C23H26BrFN2O — CID 122434940

IUPAC(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(CNCC2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1F
InChIInChI=1S/C23H26BrFN2O/c1-17-2-3-20(14-22(17)25)16-26-15-19-10-12-27(13-11-19)23(28)9-6-18-4-7-21(24)8-5-18/h2-9,14,19,26H,10-13,15-16H2,1H3/b9-6+
InChIKeyNMDRZADUHUYJNI-RMKNXTFCSA-N
MW445.38 g/mol
LogP4.94
Rot. Bonds6

About (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122434940) has the molecular formula C23H26BrFN2O and a molecular weight of 445.38 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID122434940
Molecular FormulaC23H26BrFN2O
Molecular Weight445.38 g/mol
Exact Mass444.12
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(CNCC2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1F
InChIInChI=1S/C23H26BrFN2O/c1-17-2-3-20(14-22(17)25)16-26-15-19-10-12-27(13-11-19)23(28)9-6-18-4-7-21(24)8-5-18/h2-9,14,19,26H,10-13,15-16H2,1H3/b9-6+
InChIKeyNMDRZADUHUYJNI-RMKNXTFCSA-N
XLogP4.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.94
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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Related Compounds

(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 122434893
(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 141141574
2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932915
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55963687
2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932919
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 82042424
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide
CID 69292697
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 122434940) is (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one is Cc1ccc(CNCC2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1F.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NMDRZADUHUYJNI-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H26BrFN2O/c1-17-2-3-20(14-22(17)25)16-26-15-19-10-12-27(13-11-19)23(28)9-6-18-4-7-21(24)8-5-18/h2-9,14,19,26H,10-13,15-16H2,1H3/b9-6+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 445.38 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122434940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).