3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione

C17H27F3N4O2 — CID 177160403

IUPAC3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione
SMILESCC/C(=C(\C=C(/C)NC1CCC(=O)NC1=O)C(F)(F)F)N(C)CCNC
InChIInChI=1S/C17H27F3N4O2/c1-5-14(24(4)9-8-21-3)12(17(18,19)20)10-11(2)22-13-6-7-15(25)23-16(13)26/h10,13,21-22H,5-9H2,1-4H3,(H,23,25,26)/b11-10+,14-12-
InChIKeyKYJMAUCVUMNULR-SEBJLUHNSA-N
MW376.42 g/mol
LogP1.66
Rot. Bonds8

About 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione

3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione (PubChem CID 177160403) has the molecular formula C17H27F3N4O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione
PubChem CID177160403
Molecular FormulaC17H27F3N4O2
Molecular Weight376.42 g/mol
Exact Mass376.21
IUPAC Name3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione
SMILESCC/C(=C(\C=C(/C)NC1CCC(=O)NC1=O)C(F)(F)F)N(C)CCNC
InChIInChI=1S/C17H27F3N4O2/c1-5-14(24(4)9-8-21-3)12(17(18,19)20)10-11(2)22-13-6-7-15(25)23-16(13)26/h10,13,21-22H,5-9H2,1-4H3,(H,23,25,26)/b11-10+,14-12-
InChIKeyKYJMAUCVUMNULR-SEBJLUHNSA-N
XLogP1.66
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione (CID 177160403) is 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione is CC/C(=C(\C=C(/C)NC1CCC(=O)NC1=O)C(F)(F)F)N(C)CCNC.
What is the InChIKey of 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione?
The InChIKey is KYJMAUCVUMNULR-SEBJLUHNSA-N. The full InChI is InChI=1S/C17H27F3N4O2/c1-5-14(24(4)9-8-21-3)12(17(18,19)20)10-11(2)22-13-6-7-15(25)23-16(13)26/h10,13,21-22H,5-9H2,1-4H3,(H,23,25,26)/b11-10+,14-12-.
What are the key properties of 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione?
3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione has a molecular weight of 376.42 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,4Z)-5-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)hepta-2,4-dien-2-yl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177160403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).