(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde

C20H32F3N5O — CID 142966294

IUPAC(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)N1CCN(C)C[C@@H]1C.O=CC1CCN(c2cnc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H12F3N3O.C9H20N2/c12-11(13,14)9-5-16-10(6-15-9)17-3-1-8(7-18)2-4-17;1-8(2)11-6-5-10(4)7-9(11)3/h5-8H,1-4H2;8-9H,5-7H2,1-4H3/t;9-/m.0/s1
InChIKeyVIWPXCUTGIXKHE-NPULLEENSA-N
MW415.50 g/mol
LogP2.94
Rot. Bonds3

About (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde

(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde (PubChem CID 142966294) has the molecular formula C20H32F3N5O and a molecular weight of 415.50 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
PubChem CID142966294
Molecular FormulaC20H32F3N5O
Molecular Weight415.50 g/mol
Exact Mass415.26
IUPAC Name(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)N1CCN(C)C[C@@H]1C.O=CC1CCN(c2cnc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H12F3N3O.C9H20N2/c12-11(13,14)9-5-16-10(6-15-9)17-3-1-8(7-18)2-4-17;1-8(2)11-6-5-10(4)7-9(11)3/h5-8H,1-4H2;8-9H,5-7H2,1-4H3/t;9-/m.0/s1
InChIKeyVIWPXCUTGIXKHE-NPULLEENSA-N
XLogP2.94
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(6-Methylpyrazin-2-yl)piperidine-4-carbaldehyde
CID 18525897
[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 11165470
(4-Propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 57843641
2-[4-(1-Propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]-5-(trifluoromethyl)pyrazine
CID 58747946
[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
CID 68816636
(4-Propan-2-ylpiperazin-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 68817107
(4-Propan-2-yl-1,4-diazepan-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone;hydrochloride
CID 68817543
(3-Methyl-4-propan-2-ylpiperazin-1-yl)-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]methanone
CID 69145456
2-[4-(1-Propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]-5-(trifluoromethyl)pyrazine;hydrochloride
CID 69355686
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde
CID 161190178
(2R,6S)-N-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704658
1-[6-(3,3-Difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde
CID 170000900

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde (CID 142966294) is (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde is CC(C)N1CCN(C)C[C@@H]1C.O=CC1CCN(c2cnc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is VIWPXCUTGIXKHE-NPULLEENSA-N. The full InChI is InChI=1S/C11H12F3N3O.C9H20N2/c12-11(13,14)9-5-16-10(6-15-9)17-3-1-8(7-18)2-4-17;1-8(2)11-6-5-10(4)7-9(11)3/h5-8H,1-4H2;8-9H,5-7H2,1-4H3/t;9-/m.0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 415.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;1-[5-(trifluoromethyl)pyrazin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 142966294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).