N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide

C20H22BrFN4O2 — CID 86957386

IUPACN-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(C(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)C1
InChIInChI=1S/C20H22BrFN4O2/c1-14(27)23-10-16-3-2-8-25(12-16)20(28)7-5-15-4-6-19(18(22)9-15)26-13-17(21)11-24-26/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3,(H,23,27)/b7-5+
InChIKeyGMMJGJGIZOPZIX-FNORWQNLSA-N
MW449.32 g/mol
LogP3.16
Rot. Bonds5

About N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide

N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide (PubChem CID 86957386) has the molecular formula C20H22BrFN4O2 and a molecular weight of 449.32 g/mol. Its IUPAC name is N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
PubChem CID86957386
Molecular FormulaC20H22BrFN4O2
Molecular Weight449.32 g/mol
Exact Mass448.09
IUPAC NameN-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(C(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)C1
InChIInChI=1S/C20H22BrFN4O2/c1-14(27)23-10-16-3-2-8-25(12-16)20(28)7-5-15-4-6-19(18(22)9-15)26-13-17(21)11-24-26/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3,(H,23,27)/b7-5+
InChIKeyGMMJGJGIZOPZIX-FNORWQNLSA-N
XLogP3.16
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 86957229
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
CID 86953960
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 86957582
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 86953976
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 86954073
methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
CID 86954174
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
CID 86888037
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954162
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide (CID 86957386) is N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide is CC(=O)NCC1CCCN(C(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)C1.
What is the InChIKey of N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is GMMJGJGIZOPZIX-FNORWQNLSA-N. The full InChI is InChI=1S/C20H22BrFN4O2/c1-14(27)23-10-16-3-2-8-25(12-16)20(28)7-5-15-4-6-19(18(22)9-15)26-13-17(21)11-24-26/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3,(H,23,27)/b7-5+.
What are the key properties of N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide?
N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 449.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 86957386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).