(2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile

C20H21BrFN3 — CID 59252690

IUPAC(2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile
SMILESC[C@H]1C[C@](C#N)(Nc2cc(F)ccc2Br)CCN1Cc1ccccc1
InChIInChI=1S/C20H21BrFN3/c1-15-12-20(14-23,24-19-11-17(22)7-8-18(19)21)9-10-25(15)13-16-5-3-2-4-6-16/h2-8,11,15,24H,9-10,12-13H2,1H3/t15-,20+/m0/s1
InChIKeyXOGVIMFKSQUBLG-MGPUTAFESA-N
MW402.31 g/mol
LogP4.95
Rot. Bonds4

About (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile

(2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile (PubChem CID 59252690) has the molecular formula C20H21BrFN3 and a molecular weight of 402.31 g/mol. Its IUPAC name is (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile
PubChem CID59252690
Molecular FormulaC20H21BrFN3
Molecular Weight402.31 g/mol
Exact Mass401.09
IUPAC Name(2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile
SMILESC[C@H]1C[C@](C#N)(Nc2cc(F)ccc2Br)CCN1Cc1ccccc1
InChIInChI=1S/C20H21BrFN3/c1-15-12-20(14-23,24-19-11-17(22)7-8-18(19)21)9-10-25(15)13-16-5-3-2-4-6-16/h2-8,11,15,24H,9-10,12-13H2,1H3/t15-,20+/m0/s1
InChIKeyXOGVIMFKSQUBLG-MGPUTAFESA-N
XLogP4.95
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
The IUPAC name of (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile (CID 59252690) is (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile.
What is the SMILES notation for (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
The canonical SMILES for (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile is C[C@H]1C[C@](C#N)(Nc2cc(F)ccc2Br)CCN1Cc1ccccc1.
What is the InChIKey of (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
The InChIKey is XOGVIMFKSQUBLG-MGPUTAFESA-N. The full InChI is InChI=1S/C20H21BrFN3/c1-15-12-20(14-23,24-19-11-17(22)7-8-18(19)21)9-10-25(15)13-16-5-3-2-4-6-16/h2-8,11,15,24H,9-10,12-13H2,1H3/t15-,20+/m0/s1.
What are the key properties of (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
(2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile has a molecular weight of 402.31 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzyl-4-(2-bromo-5-fluoroanilino)-2-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 59252690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).