(2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one

C25H44FNO — CID 130216715

IUPAC(2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one
SMILESCCC(/C=C(/C(=O)N1CCC(F)(C(C)CC)CC1)C(C)CC)=C(/CC)C(C)C
InChIInChI=1S/C25H44FNO/c1-9-19(7)23(17-21(11-3)22(12-4)18(5)6)24(28)27-15-13-25(26,14-16-27)20(8)10-2/h17-20H,9-16H2,1-8H3/b22-21+,23-17+
InChIKeyLHDXFGAOKACLTQ-CDFBMQFCSA-N
MW393.63 g/mol
LogP7.11
Rot. Bonds9

About (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one

(2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one (PubChem CID 130216715) has the molecular formula C25H44FNO and a molecular weight of 393.63 g/mol. Its IUPAC name is (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one
PubChem CID130216715
Molecular FormulaC25H44FNO
Molecular Weight393.63 g/mol
Exact Mass393.34
IUPAC Name(2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one
SMILESCCC(/C=C(/C(=O)N1CCC(F)(C(C)CC)CC1)C(C)CC)=C(/CC)C(C)C
InChIInChI=1S/C25H44FNO/c1-9-19(7)23(17-21(11-3)22(12-4)18(5)6)24(28)27-15-13-25(26,14-16-27)20(8)10-2/h17-20H,9-16H2,1-8H3/b22-21+,23-17+
InChIKeyLHDXFGAOKACLTQ-CDFBMQFCSA-N
XLogP7.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.63
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2E)-5,9-dimethyl-1-piperidin-1-yldeca-2,8-dien-1-one
CID 12575259
Cyclopenten-1-yl-[4-(fluoromethyl)piperidin-1-yl]methanone
CID 126791044
cyclopenten-1-yl-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methanone
CID 129349149
(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
CID 130216716
(Z)-5-ethyl-2-[(1E)-1-fluorobuta-1,3-dienyl]-1-piperidin-1-yloct-2-en-1-one
CID 143900181
N-(2-fluoroethyl)-N-methyl-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
CID 155197701
(6-Fluoro-2-methylcyclohexa-1,5-dien-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 167114427
(2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one
CID 172595523
Cyclopenten-1-yl-(4,4-difluoro-3-methylpiperidin-1-yl)methanone
CID 126785948
cyclopenten-1-yl-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methanone
CID 129349148
(2Z,4Z)-2-ethyl-3-(2-fluoropropan-2-yl)-1-piperidin-1-ylhexa-2,4-dien-1-one
CID 144375853
(4-Methylpiperazin-1-yl)-[3-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanone
CID 162579432

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one (CID 130216715) is (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one is CCC(/C=C(/C(=O)N1CCC(F)(C(C)CC)CC1)C(C)CC)=C(/CC)C(C)C.
What is the InChIKey of (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one?
The InChIKey is LHDXFGAOKACLTQ-CDFBMQFCSA-N. The full InChI is InChI=1S/C25H44FNO/c1-9-19(7)23(17-21(11-3)22(12-4)18(5)6)24(28)27-15-13-25(26,14-16-27)20(8)10-2/h17-20H,9-16H2,1-8H3/b22-21+,23-17+.
What are the key properties of (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one?
(2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one has a molecular weight of 393.63 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-butan-2-yl-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-4,5-diethyl-6-methylhepta-2,4-dien-1-one is sourced from PubChem (CID 130216715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).