(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide

C25H34FN5O — CID 162370207

IUPAC(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(F)nc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34FN5O/c1-20-18-30(23-7-8-24(26)28-17-23)15-16-31(20)25(32)27-12-9-21-10-13-29(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,27,32)/t20-/m1/s1
InChIKeyWMMBNQOKIYKYLM-HXUWFJFHSA-N
MW439.58 g/mol
LogP3.74
Rot. Bonds6

About (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide (PubChem CID 162370207) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide
PubChem CID162370207
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(F)nc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34FN5O/c1-20-18-30(23-7-8-24(26)28-17-23)15-16-31(20)25(32)27-12-9-21-10-13-29(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,27,32)/t20-/m1/s1
InChIKeyWMMBNQOKIYKYLM-HXUWFJFHSA-N
XLogP3.74
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide (CID 162370207) is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ccc(F)nc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is WMMBNQOKIYKYLM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34FN5O/c1-20-18-30(23-7-8-24(26)28-17-23)15-16-31(20)25(32)27-12-9-21-10-13-29(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,27,32)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide?
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.74, 6 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-(6-fluoro-3-pyridinyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162370207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).