5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one

C34H42FN3O3 — CID 134210282

IUPAC5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3cccc(CN)c3)c(-c3ccccc3F)cc2=O)CC1
InChIInChI=1S/C34H42FN3O3/c1-24(18-25-8-3-2-4-9-25)33(40)37-16-14-34(41,15-17-37)23-38-22-30(27-11-7-10-26(19-27)21-36)29(20-32(38)39)28-12-5-6-13-31(28)35/h5-7,10-13,19-20,22,24-25,41H,2-4,8-9,14-18,21,23,36H2,1H3/t24-/m1/s1
InChIKeyRCJPZBLCPLNHBU-XMMPIXPASA-N
MW559.73 g/mol
LogP5.74
Rot. Bonds8

About 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one

5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one (PubChem CID 134210282) has the molecular formula C34H42FN3O3 and a molecular weight of 559.73 g/mol. Its IUPAC name is 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one.

Molecular Properties

Compound Name5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one
PubChem CID134210282
Molecular FormulaC34H42FN3O3
Molecular Weight559.73 g/mol
Exact Mass559.32
IUPAC Name5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3cccc(CN)c3)c(-c3ccccc3F)cc2=O)CC1
InChIInChI=1S/C34H42FN3O3/c1-24(18-25-8-3-2-4-9-25)33(40)37-16-14-34(41,15-17-37)23-38-22-30(27-11-7-10-26(19-27)21-36)29(20-32(38)39)28-12-5-6-13-31(28)35/h5-7,10-13,19-20,22,24-25,41H,2-4,8-9,14-18,21,23,36H2,1H3/t24-/m1/s1
InChIKeyRCJPZBLCPLNHBU-XMMPIXPASA-N
XLogP5.74
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one?
The IUPAC name of 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one (CID 134210282) is 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one.
What is the SMILES notation for 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one?
The canonical SMILES for 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3cccc(CN)c3)c(-c3ccccc3F)cc2=O)CC1.
What is the InChIKey of 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one?
The InChIKey is RCJPZBLCPLNHBU-XMMPIXPASA-N. The full InChI is InChI=1S/C34H42FN3O3/c1-24(18-25-8-3-2-4-9-25)33(40)37-16-14-34(41,15-17-37)23-38-22-30(27-11-7-10-26(19-27)21-36)29(20-32(38)39)28-12-5-6-13-31(28)35/h5-7,10-13,19-20,22,24-25,41H,2-4,8-9,14-18,21,23,36H2,1H3/t24-/m1/s1.
What are the key properties of 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one?
5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one has a molecular weight of 559.73 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)phenyl]-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)pyridin-2-one is sourced from PubChem (CID 134210282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).