(2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide

C15H20BrClN2O — CID 120639627

IUPAC(2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cc(Cl)ccc2Br)CCN1
InChIInChI=1S/C15H20BrClN2O/c1-10-8-12(5-6-18-10)15(20)19-7-4-11-9-13(17)2-3-14(11)16/h2-3,9-10,12,18H,4-8H2,1H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyIRQHYGQBHRLIRC-JQWIXIFHSA-N
MW359.70 g/mol
LogP3.15
Rot. Bonds4

About (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide (PubChem CID 120639627) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
PubChem CID120639627
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name(2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cc(Cl)ccc2Br)CCN1
InChIInChI=1S/C15H20BrClN2O/c1-10-8-12(5-6-18-10)15(20)19-7-4-11-9-13(17)2-3-14(11)16/h2-3,9-10,12,18H,4-8H2,1H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyIRQHYGQBHRLIRC-JQWIXIFHSA-N
XLogP3.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide (CID 120639627) is (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NCCc2cc(Cl)ccc2Br)CCN1.
What is the InChIKey of (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is IRQHYGQBHRLIRC-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c1-10-8-12(5-6-18-10)15(20)19-7-4-11-9-13(17)2-3-14(11)16/h2-3,9-10,12,18H,4-8H2,1H3,(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 359.70 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120639627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).