(3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine

C21H33F3N2 — CID 176947611

IUPAC(3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine
SMILESC=C1CC=C(C)C(C(CCNC)CCN2CCCCC2)=CC1C(F)(F)F
InChIInChI=1S/C21H33F3N2/c1-16-7-8-17(2)20(21(22,23)24)15-19(16)18(9-11-25-3)10-14-26-12-5-4-6-13-26/h7,15,18,20,25H,2,4-6,8-14H2,1,3H3
InChIKeyQOCPXDSXWHTMIK-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.10
Rot. Bonds7

About (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine

(3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine (PubChem CID 176947611) has the molecular formula C21H33F3N2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine.

Molecular Properties

Compound Name(3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine
PubChem CID176947611
Molecular FormulaC21H33F3N2
Molecular Weight370.50 g/mol
Exact Mass370.26
IUPAC Name(3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine
SMILESC=C1CC=C(C)C(C(CCNC)CCN2CCCCC2)=CC1C(F)(F)F
InChIInChI=1S/C21H33F3N2/c1-16-7-8-17(2)20(21(22,23)24)15-19(16)18(9-11-25-3)10-14-26-12-5-4-6-13-26/h7,15,18,20,25H,2,4-6,8-14H2,1,3H3
InChIKeyQOCPXDSXWHTMIK-UHFFFAOYSA-N
XLogP5.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine with MolForge

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Related Compounds

1-[1-[(5R)-2,5-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]heptyl]piperazine
CID 68330524
6-(Trifluoromethyl)-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69530943
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225
N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine
CID 89204481
(3R)-3-[(2E,4Z)-3-fluoro-4-methylhepta-2,4,6-trienyl]piperidine
CID 134292370
N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine
CID 142009393
N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
CID 142459332
N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine;molecular hydrogen
CID 142459398
4-[7-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine
CID 142862526
4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine
CID 143151023
4-(4,7-Difluorocyclohepta-1,3,6-trien-1-yl)piperidine
CID 143407746
3-Fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)piperidine
CID 143617069

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine?
The IUPAC name of (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine (CID 176947611) is (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine.
What is the SMILES notation for (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine?
The canonical SMILES for (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine is C=C1CC=C(C)C(C(CCNC)CCN2CCCCC2)=CC1C(F)(F)F.
What is the InChIKey of (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine?
The InChIKey is QOCPXDSXWHTMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2/c1-16-7-8-17(2)20(21(22,23)24)15-19(16)18(9-11-25-3)10-14-26-12-5-4-6-13-26/h7,15,18,20,25H,2,4-6,8-14H2,1,3H3.
What are the key properties of (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine?
(3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine has a molecular weight of 370.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-[7-methyl-4-methylidene-3-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-5-piperidin-1-ylpentan-1-amine is sourced from PubChem (CID 176947611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).