6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

C30H33FN6O — CID 45485423

IUPAC6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1
InChIInChI=1S/C30H33FN6O/c31-27-8-5-24(6-9-27)20-34-30(38)26-7-10-29(33-21-26)37-17-15-36(16-18-37)28-11-13-35(14-12-28)22-25-3-1-23(19-32)2-4-25/h1-10,21,28H,11-18,20,22H2,(H,34,38)
InChIKeyHUFURECDUXVMKN-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.81
Rot. Bonds7

About 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 45485423) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID45485423
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1
InChIInChI=1S/C30H33FN6O/c31-27-8-5-24(6-9-27)20-34-30(38)26-7-10-29(33-21-26)37-17-15-36(16-18-37)28-11-13-35(14-12-28)22-25-3-1-23(19-32)2-4-25/h1-10,21,28H,11-18,20,22H2,(H,34,38)
InChIKeyHUFURECDUXVMKN-UHFFFAOYSA-N
XLogP3.81
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (CID 45485423) is 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(N3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1.
What is the InChIKey of 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is HUFURECDUXVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O/c31-27-8-5-24(6-9-27)20-34-30(38)26-7-10-29(33-21-26)37-17-15-36(16-18-37)28-11-13-35(14-12-28)22-25-3-1-23(19-32)2-4-25/h1-10,21,28H,11-18,20,22H2,(H,34,38).
What are the key properties of 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 45485423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).