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

C31H36FN5O3 — CID 66710301

IUPAC6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H36FN5O3/c1-40-28-9-4-24(5-10-28)21-35-14-12-27(13-15-35)34-30(38)25-6-11-29(33-20-25)31(39)37-18-16-36(17-19-37)22-23-2-7-26(32)8-3-23/h2-11,20,27H,12-19,21-22H2,1H3,(H,34,38)
InChIKeyOUYBMULCCUWUIY-UHFFFAOYSA-N
MW545.66 g/mol
LogP3.58
Rot. Bonds8

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

6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710301) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710301
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H36FN5O3/c1-40-28-9-4-24(5-10-28)21-35-14-12-27(13-15-35)34-30(38)25-6-11-29(33-20-25)31(39)37-18-16-36(17-19-37)22-23-2-7-26(32)8-3-23/h2-11,20,27H,12-19,21-22H2,1H3,(H,34,38)
InChIKeyOUYBMULCCUWUIY-UHFFFAOYSA-N
XLogP3.58
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 66710301) is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide is COc1ccc(CN2CCC(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)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is OUYBMULCCUWUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-40-28-9-4-24(5-10-28)21-35-14-12-27(13-15-35)34-30(38)25-6-11-29(33-20-25)31(39)37-18-16-36(17-19-37)22-23-2-7-26(32)8-3-23/h2-11,20,27H,12-19,21-22H2,1H3,(H,34,38).
What are the key properties of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 3.58, 8 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)methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).