1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine

C21H34F3N3 — CID 173204463

IUPAC1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine
SMILESCCCCN1CCN(C2=CC(CN3CCCC(C(F)(F)F)C3)=CCC2)CC1
InChIInChI=1S/C21H34F3N3/c1-2-3-9-25-11-13-27(14-12-25)20-8-4-6-18(15-20)16-26-10-5-7-19(17-26)21(22,23)24/h6,15,19H,2-5,7-14,16-17H2,1H3
InChIKeySIDXFJGPHOLSBU-UHFFFAOYSA-N
MW385.52 g/mol
LogP4.28
Rot. Bonds6

About 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine

1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine (PubChem CID 173204463) has the molecular formula C21H34F3N3 and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine
PubChem CID173204463
Molecular FormulaC21H34F3N3
Molecular Weight385.52 g/mol
Exact Mass385.27
IUPAC Name1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine
SMILESCCCCN1CCN(C2=CC(CN3CCCC(C(F)(F)F)C3)=CCC2)CC1
InChIInChI=1S/C21H34F3N3/c1-2-3-9-25-11-13-27(14-12-25)20-8-4-6-18(15-20)16-26-10-5-7-19(17-26)21(22,23)24/h6,15,19H,2-5,7-14,16-17H2,1H3
InChIKeySIDXFJGPHOLSBU-UHFFFAOYSA-N
XLogP4.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine with MolForge

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Related Compounds

(3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine
CID 155072722
1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine
CID 143279917
4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine
CID 156796983
4,4-difluoro-1-[2-[4-[(5Z)-3,6,7-trimethylnona-3,5-dien-4-yl]piperidin-1-yl]ethyl]piperidine
CID 176922351
1-[(3Z)-5-cyclopentylidenepenta-1,3-dien-2-yl]-4-[2-(1-pentylpiperidin-4-yl)ethyl]piperazine
CID 89313201
1-methyl-6-[(3-methylpiperidin-1-yl)methyl]-3-[(Z)-pent-3-enyl]-2H-pyridine
CID 144347441
(1Z)-3-(3-ethenylpiperidin-1-yl)-N,N-dimethyl-1-(4-methylidenecyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-amine
CID 145557685
1-(5-Propan-2-ylcyclohexa-1,5-dien-1-yl)-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 172298414

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine?
The IUPAC name of 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine (CID 173204463) is 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine.
What is the SMILES notation for 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine?
The canonical SMILES for 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine is CCCCN1CCN(C2=CC(CN3CCCC(C(F)(F)F)C3)=CCC2)CC1.
What is the InChIKey of 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine?
The InChIKey is SIDXFJGPHOLSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3/c1-2-3-9-25-11-13-27(14-12-25)20-8-4-6-18(15-20)16-26-10-5-7-19(17-26)21(22,23)24/h6,15,19H,2-5,7-14,16-17H2,1H3.
What are the key properties of 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine?
1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine has a molecular weight of 385.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine is sourced from PubChem (CID 173204463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).