(2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide

C28H36FN5O2 — CID 162370189

IUPAC(2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCO[C@H](CNC(=O)N1CCN(c2ccc(F)c(C#N)c2)C[C@H]1C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36FN5O2/c1-21-19-33(25-8-9-26(29)24(16-25)17-30)14-15-34(21)28(35)31-18-27(36-2)23-10-12-32(13-11-23)20-22-6-4-3-5-7-22/h3-9,16,21,23,27H,10-15,18-20H2,1-2H3,(H,31,35)/t21-,27-/m1/s1
InChIKeyFYZIGLZYIMLBID-JIPXPUAJSA-N
MW493.63 g/mol
LogP3.84
Rot. Bonds7

About (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide

(2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 162370189) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID162370189
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name(2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCO[C@H](CNC(=O)N1CCN(c2ccc(F)c(C#N)c2)C[C@H]1C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36FN5O2/c1-21-19-33(25-8-9-26(29)24(16-25)17-30)14-15-34(21)28(35)31-18-27(36-2)23-10-12-32(13-11-23)20-22-6-4-3-5-7-22/h3-9,16,21,23,27H,10-15,18-20H2,1-2H3,(H,31,35)/t21-,27-/m1/s1
InChIKeyFYZIGLZYIMLBID-JIPXPUAJSA-N
XLogP3.84
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide (CID 162370189) is (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide is CO[C@H](CNC(=O)N1CCN(c2ccc(F)c(C#N)c2)C[C@H]1C)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is FYZIGLZYIMLBID-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-21-19-33(25-8-9-26(29)24(16-25)17-30)14-15-34(21)28(35)31-18-27(36-2)23-10-12-32(13-11-23)20-22-6-4-3-5-7-22/h3-9,16,21,23,27H,10-15,18-20H2,1-2H3,(H,31,35)/t21-,27-/m1/s1.
What are the key properties of (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
(2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-methoxyethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162370189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).