6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide

C30H34FN5O3 — CID 66710479

IUPAC6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCOc1ccc(N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C30H34FN5O3/c1-39-27-9-7-26(8-10-27)35-14-12-25(13-15-35)33-29(37)23-4-11-28(32-20-23)30(38)36-18-16-34(17-19-36)21-22-2-5-24(31)6-3-22/h2-11,20,25H,12-19,21H2,1H3,(H,33,37)
InChIKeyFKSSSDMQVIYXCQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.59
Rot. Bonds7

About 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide

6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710479) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710479
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCOc1ccc(N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C30H34FN5O3/c1-39-27-9-7-26(8-10-27)35-14-12-25(13-15-35)33-29(37)23-4-11-28(32-20-23)30(38)36-18-16-34(17-19-36)21-22-2-5-24(31)6-3-22/h2-11,20,25H,12-19,21H2,1H3,(H,33,37)
InChIKeyFKSSSDMQVIYXCQ-UHFFFAOYSA-N
XLogP3.59
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide (CID 66710479) is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide is COc1ccc(N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is FKSSSDMQVIYXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-39-27-9-7-26(8-10-27)35-14-12-25(13-15-35)33-29(37)23-4-11-28(32-20-23)30(38)36-18-16-34(17-19-36)21-22-2-5-24(31)6-3-22/h2-11,20,25H,12-19,21H2,1H3,(H,33,37).
What are the key properties of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide?
6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methoxyphenyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).