1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one

C34H47FN4O4 — CID 134210296

IUPAC1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIInChI=1S/C34H47FN4O4/c1-24(19-25-9-5-4-6-10-25)31(41)38-16-13-34(43,33(2,3)22-38)23-39-21-28(32(42)37-17-14-36-15-18-37)27(20-30(39)40)26-11-7-8-12-29(26)35/h7-8,11-12,20-21,24-25,36,43H,4-6,9-10,13-19,22-23H2,1-3H3/t24-,34-/m1/s1
InChIKeyYMJJZPVDQIKUIY-PBUKZNKTSA-N
MW594.77 g/mol
LogP4.30
Rot. Bonds7

About 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one

1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one (PubChem CID 134210296) has the molecular formula C34H47FN4O4 and a molecular weight of 594.77 g/mol. Its IUPAC name is 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one
PubChem CID134210296
Molecular FormulaC34H47FN4O4
Molecular Weight594.77 g/mol
Exact Mass594.36
IUPAC Name1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIInChI=1S/C34H47FN4O4/c1-24(19-25-9-5-4-6-10-25)31(41)38-16-13-34(43,33(2,3)22-38)23-39-21-28(32(42)37-17-14-36-15-18-37)27(20-30(39)40)26-11-7-8-12-29(26)35/h7-8,11-12,20-21,24-25,36,43H,4-6,9-10,13-19,22-23H2,1-3H3/t24-,34-/m1/s1
InChIKeyYMJJZPVDQIKUIY-PBUKZNKTSA-N
XLogP4.30
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.77
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one?
The IUPAC name of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one (CID 134210296) is 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one.
What is the SMILES notation for 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one?
The canonical SMILES for 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one is C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1.
What is the InChIKey of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one?
The InChIKey is YMJJZPVDQIKUIY-PBUKZNKTSA-N. The full InChI is InChI=1S/C34H47FN4O4/c1-24(19-25-9-5-4-6-10-25)31(41)38-16-13-34(43,33(2,3)22-38)23-39-21-28(32(42)37-17-14-36-15-18-37)27(20-30(39)40)26-11-7-8-12-29(26)35/h7-8,11-12,20-21,24-25,36,43H,4-6,9-10,13-19,22-23H2,1-3H3/t24-,34-/m1/s1.
What are the key properties of 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one?
1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one has a molecular weight of 594.77 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-5-(piperazine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 134210296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).