(2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde

C17H24F5N3O — CID 174004323

IUPAC(2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde
SMILESC/C=C(\C=N/C(=C/CC)NC[C@@H]1C(C)CC(F)(F)CN1C=O)C(F)(F)F
InChIInChI=1S/C17H24F5N3O/c1-4-6-15(23-8-13(5-2)17(20,21)22)24-9-14-12(3)7-16(18,19)10-25(14)11-26/h5-6,8,11-12,14,24H,4,7,9-10H2,1-3H3/b13-5+,15-6-,23-8?/t12?,14-/m1/s1
InChIKeyBWHRHMVJVOLMCZ-ULFBQXKJSA-N
MW381.39 g/mol
LogP3.91
Rot. Bonds7

About (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde

(2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde (PubChem CID 174004323) has the molecular formula C17H24F5N3O and a molecular weight of 381.39 g/mol. Its IUPAC name is (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde
PubChem CID174004323
Molecular FormulaC17H24F5N3O
Molecular Weight381.39 g/mol
Exact Mass381.18
IUPAC Name(2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde
SMILESC/C=C(\C=N/C(=C/CC)NC[C@@H]1C(C)CC(F)(F)CN1C=O)C(F)(F)F
InChIInChI=1S/C17H24F5N3O/c1-4-6-15(23-8-13(5-2)17(20,21)22)24-9-14-12(3)7-16(18,19)10-25(14)11-26/h5-6,8,11-12,14,24H,4,7,9-10H2,1-3H3/b13-5+,15-6-,23-8?/t12?,14-/m1/s1
InChIKeyBWHRHMVJVOLMCZ-ULFBQXKJSA-N
XLogP3.91
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde?
The IUPAC name of (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde (CID 174004323) is (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde is C/C=C(\C=N/C(=C/CC)NC[C@@H]1C(C)CC(F)(F)CN1C=O)C(F)(F)F.
What is the InChIKey of (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde?
The InChIKey is BWHRHMVJVOLMCZ-ULFBQXKJSA-N. The full InChI is InChI=1S/C17H24F5N3O/c1-4-6-15(23-8-13(5-2)17(20,21)22)24-9-14-12(3)7-16(18,19)10-25(14)11-26/h5-6,8,11-12,14,24H,4,7,9-10H2,1-3H3/b13-5+,15-6-,23-8?/t12?,14-/m1/s1.
What are the key properties of (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde?
(2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde has a molecular weight of 381.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 174004323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).