(2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid

C18H26FN3O2 — CID 21029339

IUPAC(2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C)CC2)CCN1C(=O)O
InChIInChI=1S/C18H26FN3O2/c1-13-11-14(19)3-4-16(13)17-12-15(5-6-22(17)18(23)24)21-9-7-20(2)8-10-21/h3-4,11,15,17H,5-10,12H2,1-2H3,(H,23,24)/t15-,17-/m1/s1
InChIKeyIYIQFFKRUFGPNU-NVXWUHKLSA-N
MW335.42 g/mol
LogP2.57
Rot. Bonds2

About (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid

(2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid (PubChem CID 21029339) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
PubChem CID21029339
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C)CC2)CCN1C(=O)O
InChIInChI=1S/C18H26FN3O2/c1-13-11-14(19)3-4-16(13)17-12-15(5-6-22(17)18(23)24)21-9-7-20(2)8-10-21/h3-4,11,15,17H,5-10,12H2,1-2H3,(H,23,24)/t15-,17-/m1/s1
InChIKeyIYIQFFKRUFGPNU-NVXWUHKLSA-N
XLogP2.57
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid (CID 21029339) is (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C)CC2)CCN1C(=O)O.
What is the InChIKey of (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is IYIQFFKRUFGPNU-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-13-11-14(19)3-4-16(13)17-12-15(5-6-22(17)18(23)24)21-9-7-20(2)8-10-21/h3-4,11,15,17H,5-10,12H2,1-2H3,(H,23,24)/t15-,17-/m1/s1.
What are the key properties of (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?
(2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 335.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 21029339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).