2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C31H32FN5O2 — CID 59740887

IUPAC2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc(N2CCC(O)(c3ccccc3)CC2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C31H32FN5O2/c32-26-10-4-6-23(20-26)13-17-34-29-27(30(38)35-22-24-7-5-16-33-21-24)11-12-28(36-29)37-18-14-31(39,15-19-37)25-8-2-1-3-9-25/h1-12,16,20-21,39H,13-15,17-19,22H2,(H,34,36)(H,35,38)
InChIKeyCOHHWPIYMRATKE-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.69
Rot. Bonds9

About 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 59740887) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID59740887
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc(N2CCC(O)(c3ccccc3)CC2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C31H32FN5O2/c32-26-10-4-6-23(20-26)13-17-34-29-27(30(38)35-22-24-7-5-16-33-21-24)11-12-28(36-29)37-18-14-31(39,15-19-37)25-8-2-1-3-9-25/h1-12,16,20-21,39H,13-15,17-19,22H2,(H,34,36)(H,35,38)
InChIKeyCOHHWPIYMRATKE-UHFFFAOYSA-N
XLogP4.69
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 59740887) is 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccnc1)c1ccc(N2CCC(O)(c3ccccc3)CC2)nc1NCCc1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is COHHWPIYMRATKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c32-26-10-4-6-23(20-26)13-17-34-29-27(30(38)35-22-24-7-5-16-33-21-24)11-12-28(36-29)37-18-14-31(39,15-19-37)25-8-2-1-3-9-25/h1-12,16,20-21,39H,13-15,17-19,22H2,(H,34,36)(H,35,38).
What are the key properties of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethylamino]-6-(4-hydroxy-4-phenylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59740887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).