5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide

C27H25ClN4O2 — CID 53475321

IUPAC5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
InChIKeyLIPNXDIBECKOMJ-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.25
Rot. Bonds6

About 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide

5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide (PubChem CID 53475321) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
PubChem CID53475321
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
InChIKeyLIPNXDIBECKOMJ-UHFFFAOYSA-N
XLogP5.25
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide (CID 53475321) is 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide is O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The InChIKey is LIPNXDIBECKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2.
What are the key properties of 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 53475321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).