(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide

C27H25ClN4O2 — CID 87048292

IUPAC(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide
SMILESO=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)N1CCN(/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H25ClN4O2/c28-25-22(10-7-14-29-25)20-24(26(33)30-23-11-5-2-6-12-23)27(34)32-18-16-31(17-19-32)15-13-21-8-3-1-4-9-21/h1-15,20H,16-19H2,(H,30,33)/b15-13+,24-20+
InChIKeyKDIFLEWJUGTCGX-CRRPFLCLSA-N
MW472.98 g/mol
LogP4.57
Rot. Bonds6

About (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide

(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide (PubChem CID 87048292) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide
PubChem CID87048292
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide
SMILESO=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)N1CCN(/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H25ClN4O2/c28-25-22(10-7-14-29-25)20-24(26(33)30-23-11-5-2-6-12-23)27(34)32-18-16-31(17-19-32)15-13-21-8-3-1-4-9-21/h1-15,20H,16-19H2,(H,30,33)/b15-13+,24-20+
InChIKeyKDIFLEWJUGTCGX-CRRPFLCLSA-N
XLogP4.57
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide (CID 87048292) is (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide is O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)N1CCN(/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide?
The InChIKey is KDIFLEWJUGTCGX-CRRPFLCLSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c28-25-22(10-7-14-29-25)20-24(26(33)30-23-11-5-2-6-12-23)27(34)32-18-16-31(17-19-32)15-13-21-8-3-1-4-9-21/h1-15,20H,16-19H2,(H,30,33)/b15-13+,24-20+.
What are the key properties of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide?
(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide has a molecular weight of 472.98 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-[4-[(E)-2-phenylethenyl]piperazine-1-carbonyl]prop-2-enamide is sourced from PubChem (CID 87048292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).