(3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide

C21H21ClN4O3 — CID 125117810

IUPAC(3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=O)/C(=C/c2cccnc2Cl)NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H21ClN4O3/c22-18-15(8-4-10-24-18)12-17(25-20(28)14-6-2-1-3-7-14)21(29)26-11-5-9-16(13-26)19(23)27/h1-4,6-8,10,12,16H,5,9,11,13H2,(H2,23,27)(H,25,28)/b17-12-/t16-/m1/s1
InChIKeyRFFBTNANMRGZJR-WISAJEAXSA-N
MW412.88 g/mol
LogP2.23
Rot. Bonds5

About (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide

(3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 125117810) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide
PubChem CID125117810
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=O)/C(=C/c2cccnc2Cl)NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H21ClN4O3/c22-18-15(8-4-10-24-18)12-17(25-20(28)14-6-2-1-3-7-14)21(29)26-11-5-9-16(13-26)19(23)27/h1-4,6-8,10,12,16H,5,9,11,13H2,(H2,23,27)(H,25,28)/b17-12-/t16-/m1/s1
InChIKeyRFFBTNANMRGZJR-WISAJEAXSA-N
XLogP2.23
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-hydroxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3132884
N-(3-oxo-3-piperidin-1-yl-1-pyridin-4-ylprop-1-en-2-yl)benzamide
CID 1110718
N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 818818
(3S)-1-[2-(2-chloro-3-pyridinyl)acetyl]piperidine-3-carboxamide
CID 172908612
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(Z)-3-oxo-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274262
N-[1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]pyridine-4-carboxamide
CID 91023383
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-[(E)-1-(furan-2-yl)-3-(3-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6021081
N-[(Z)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6537272
N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 1100441
N-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3090292

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide (CID 125117810) is (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide is NC(=O)[C@@H]1CCCN(C(=O)/C(=C/c2cccnc2Cl)NC(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is RFFBTNANMRGZJR-WISAJEAXSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-18-15(8-4-10-24-18)12-17(25-20(28)14-6-2-1-3-7-14)21(29)26-11-5-9-16(13-26)19(23)27/h1-4,6-8,10,12,16H,5,9,11,13H2,(H2,23,27)(H,25,28)/b17-12-/t16-/m1/s1.
What are the key properties of (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide?
(3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(Z)-2-benzamido-3-(2-chloro-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 125117810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).