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

C24H23ClN4O2 — CID 1086029

IUPAC2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1
InChIInChI=1S/C24H23ClN4O2/c1-17-5-2-3-6-20(17)24(31)29-15-13-28(14-16-29)19-10-8-18(9-11-19)27-23(30)21-7-4-12-26-22(21)25/h2-12H,13-16H2,1H3,(H,27,30)
InChIKeyUQANXMPBJAAKMH-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.26
Rot. Bonds4

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

2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 1086029) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID1086029
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1
InChIInChI=1S/C24H23ClN4O2/c1-17-5-2-3-6-20(17)24(31)29-15-13-28(14-16-29)19-10-8-18(9-11-19)27-23(30)21-7-4-12-26-22(21)25/h2-12H,13-16H2,1H3,(H,27,30)
InChIKeyUQANXMPBJAAKMH-UHFFFAOYSA-N
XLogP4.26
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (CID 1086029) is 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is UQANXMPBJAAKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-17-5-2-3-6-20(17)24(31)29-15-13-28(14-16-29)19-10-8-18(9-11-19)27-23(30)21-7-4-12-26-22(21)25/h2-12H,13-16H2,1H3,(H,27,30).
What are the key properties of 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 1086029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).