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

C29H31F2N5O2 — CID 66710412

IUPAC6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C29H31F2N5O2/c30-23-4-1-21(2-5-23)20-34-15-17-36(18-16-34)29(38)27-10-3-22(19-32-27)28(37)33-25-11-13-35(14-12-25)26-8-6-24(31)7-9-26/h1-10,19,25H,11-18,20H2,(H,33,37)
InChIKeyVGOONDYBJSKCBN-UHFFFAOYSA-N
MW519.60 g/mol
LogP3.72
Rot. Bonds6

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

6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710412) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710412
Molecular FormulaC29H31F2N5O2
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C29H31F2N5O2/c30-23-4-1-21(2-5-23)20-34-15-17-36(18-16-34)29(38)27-10-3-22(19-32-27)28(37)33-25-11-13-35(14-12-25)26-8-6-24(31)7-9-26/h1-10,19,25H,11-18,20H2,(H,33,37)
InChIKeyVGOONDYBJSKCBN-UHFFFAOYSA-N
XLogP3.72
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide (CID 66710412) is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide is O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)nc1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is VGOONDYBJSKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c30-23-4-1-21(2-5-23)20-34-15-17-36(18-16-34)29(38)27-10-3-22(19-32-27)28(37)33-25-11-13-35(14-12-25)26-8-6-24(31)7-9-26/h1-10,19,25H,11-18,20H2,(H,33,37).
What are the key properties of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide?
6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-fluorophenyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).