6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide

C30H35BrClN5O2 — CID 11707105

IUPAC6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C30H35BrClN5O2/c31-25-8-6-23(7-9-25)22-35-13-10-26(11-14-35)36-15-17-37(18-16-36)29-28(32)20-24(21-34-29)30(38)33-12-19-39-27-4-2-1-3-5-27/h1-9,20-21,26H,10-19,22H2,(H,33,38)
InChIKeyLHAVUQPAFIVICV-UHFFFAOYSA-N
MW613.00 g/mol
LogP5.09
Rot. Bonds9

About 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide

6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 11707105) has the molecular formula C30H35BrClN5O2 and a molecular weight of 613.00 g/mol. Its IUPAC name is 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID11707105
Molecular FormulaC30H35BrClN5O2
Molecular Weight613.00 g/mol
Exact Mass611.17
IUPAC Name6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C30H35BrClN5O2/c31-25-8-6-23(7-9-25)22-35-13-10-26(11-14-35)36-15-17-37(18-16-36)29-28(32)20-24(21-34-29)30(38)33-12-19-39-27-4-2-1-3-5-27/h1-9,20-21,26H,10-19,22H2,(H,33,38)
InChIKeyLHAVUQPAFIVICV-UHFFFAOYSA-N
XLogP5.09
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.00
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 11707105) is 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide is O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1.
What is the InChIKey of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is LHAVUQPAFIVICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrClN5O2/c31-25-8-6-23(7-9-25)22-35-13-10-26(11-14-35)36-15-17-37(18-16-36)29-28(32)20-24(21-34-29)30(38)33-12-19-39-27-4-2-1-3-5-27/h1-9,20-21,26H,10-19,22H2,(H,33,38).
What are the key properties of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide?
6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 613.00 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11707105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).