(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile

C18H21BrN4O2 — CID 97252682

IUPAC(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile
SMILESN#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1
InChIInChI=1S/C18H21BrN4O2/c19-15-3-1-13(2-4-15)16(12-20)22-7-9-23(10-8-22)18(25)14-5-6-21-17(24)11-14/h1-4,14,16H,5-11H2,(H,21,24)/t14-,16-/m0/s1
InChIKeyPBNZVJZVGOICED-HOCLYGCPSA-N
MW405.30 g/mol
LogP1.68
Rot. Bonds3

About (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile

(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile (PubChem CID 97252682) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile
PubChem CID97252682
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile
SMILESN#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1
InChIInChI=1S/C18H21BrN4O2/c19-15-3-1-13(2-4-15)16(12-20)22-7-9-23(10-8-22)18(25)14-5-6-21-17(24)11-14/h1-4,14,16H,5-11H2,(H,21,24)/t14-,16-/m0/s1
InChIKeyPBNZVJZVGOICED-HOCLYGCPSA-N
XLogP1.68
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile (CID 97252682) is (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile is N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile?
The InChIKey is PBNZVJZVGOICED-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c19-15-3-1-13(2-4-15)16(12-20)22-7-9-23(10-8-22)18(25)14-5-6-21-17(24)11-14/h1-4,14,16H,5-11H2,(H,21,24)/t14-,16-/m0/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile?
(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile has a molecular weight of 405.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 97252682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).