(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

C27H37FN4O2 — CID 162370223

IUPAC(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)cc1F
InChIInChI=1S/C27H37FN4O2/c1-21-19-31(24-8-9-26(34-2)25(28)18-24)16-17-32(21)27(33)29-13-10-22-11-14-30(15-12-22)20-23-6-4-3-5-7-23/h3-9,18,21-22H,10-17,19-20H2,1-2H3,(H,29,33)/t21-/m1/s1
InChIKeyZHHHIXCKMQHGRI-OAQYLSRUSA-N
MW468.62 g/mol
LogP4.36
Rot. Bonds7

About (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 162370223) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID162370223
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)cc1F
InChIInChI=1S/C27H37FN4O2/c1-21-19-31(24-8-9-26(34-2)25(28)18-24)16-17-32(21)27(33)29-13-10-22-11-14-30(15-12-22)20-23-6-4-3-5-7-23/h3-9,18,21-22H,10-17,19-20H2,1-2H3,(H,29,33)/t21-/m1/s1
InChIKeyZHHHIXCKMQHGRI-OAQYLSRUSA-N
XLogP4.36
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 162370223) is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)cc1F.
What is the InChIKey of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is ZHHHIXCKMQHGRI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-21-19-31(24-8-9-26(34-2)25(28)18-24)16-17-32(21)27(33)29-13-10-22-11-14-30(15-12-22)20-23-6-4-3-5-7-23/h3-9,18,21-22H,10-17,19-20H2,1-2H3,(H,29,33)/t21-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162370223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).