2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide

C25H22Cl2N4O2 — CID 17354459

IUPAC2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1cccnc1Cl
InChIInChI=1S/C25H22Cl2N4O2/c26-21-17-19(29-25(33)20-7-4-12-28-24(20)27)9-10-22(21)30-13-15-31(16-14-30)23(32)11-8-18-5-2-1-3-6-18/h1-12,17H,13-16H2,(H,29,33)/b11-8+
InChIKeyJDYYYSNDEKZCCU-DHZHZOJOSA-N
MW481.38 g/mol
LogP5.00
Rot. Bonds5

About 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide

2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 17354459) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID17354459
Molecular FormulaC25H22Cl2N4O2
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC Name2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1cccnc1Cl
InChIInChI=1S/C25H22Cl2N4O2/c26-21-17-19(29-25(33)20-7-4-12-28-24(20)27)9-10-22(21)30-13-15-31(16-14-30)23(32)11-8-18-5-2-1-3-6-18/h1-12,17H,13-16H2,(H,29,33)/b11-8+
InChIKeyJDYYYSNDEKZCCU-DHZHZOJOSA-N
XLogP5.00
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide (CID 17354459) is 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is JDYYYSNDEKZCCU-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c26-21-17-19(29-25(33)20-7-4-12-28-24(20)27)9-10-22(21)30-13-15-31(16-14-30)23(32)11-8-18-5-2-1-3-6-18/h1-12,17H,13-16H2,(H,29,33)/b11-8+.
What are the key properties of 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide?
2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 481.38 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 17354459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).