N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide

C21H21BrClN3O3 — CID 98930954

IUPACN-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)N1CCC(C(=O)Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C21H21BrClN3O3/c1-29-18-5-4-17(23)12-15(18)2-7-20(27)26-10-8-14(9-11-26)21(28)25-19-6-3-16(22)13-24-19/h2-7,12-14H,8-11H2,1H3,(H,24,25,28)/b7-2+
InChIKeyNCRCROASKJQPOI-FARCUNLSSA-N
MW478.77 g/mol
LogP4.40
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide

N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 98930954) has the molecular formula C21H21BrClN3O3 and a molecular weight of 478.77 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
PubChem CID98930954
Molecular FormulaC21H21BrClN3O3
Molecular Weight478.77 g/mol
Exact Mass477.05
IUPAC NameN-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)N1CCC(C(=O)Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C21H21BrClN3O3/c1-29-18-5-4-17(23)12-15(18)2-7-20(27)26-10-8-14(9-11-26)21(28)25-19-6-3-16(22)13-24-19/h2-7,12-14H,8-11H2,1H3,(H,24,25,28)/b7-2+
InChIKeyNCRCROASKJQPOI-FARCUNLSSA-N
XLogP4.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.77
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide with MolForge

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Related Compounds

(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 94589862
N-(5-bromo-2-pyridinyl)-1-(2-chloro-4,5-difluorobenzoyl)piperidine-4-carboxamide
CID 55930750
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
N-(5-bromo-2-pyridinyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 55815564
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810038
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
N-(5-chloro-2-pyridinyl)-1-(4-cyclopentyloxy-3-methoxybenzoyl)piperidine-4-carboxamide
CID 55923905
methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
CID 58577910
N-(5-bromo-2-pyridinyl)-1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxamide
CID 112798153
N-(5-bromo-2-pyridinyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1396132
(E)-N-(5-bromo-2-pyridinyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 127123442

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide (CID 98930954) is N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide is COc1ccc(Cl)cc1/C=C/C(=O)N1CCC(C(=O)Nc2ccc(Br)cn2)CC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is NCRCROASKJQPOI-FARCUNLSSA-N. The full InChI is InChI=1S/C21H21BrClN3O3/c1-29-18-5-4-17(23)12-15(18)2-7-20(27)26-10-8-14(9-11-26)21(28)25-19-6-3-16(22)13-24-19/h2-7,12-14H,8-11H2,1H3,(H,24,25,28)/b7-2+.
What are the key properties of N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide?
N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 478.77 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 98930954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).