1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine

C26H43FN2 — CID 143036941

IUPAC1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine
SMILESCN1CCN(CC(C2C=CC=CC(CC(C)(C)F)=C2)C2(C)CCCCCC2)CC1
InChIInChI=1S/C26H43FN2/c1-25(2,27)20-22-11-7-8-12-23(19-22)24(21-29-17-15-28(4)16-18-29)26(3)13-9-5-6-10-14-26/h7-8,11-12,19,23-24H,5-6,9-10,13-18,20-21H2,1-4H3
InChIKeyTUCOSHWIIZEEOV-UHFFFAOYSA-N
MW402.64 g/mol
LogP6.02
Rot. Bonds6

About 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine

1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine (PubChem CID 143036941) has the molecular formula C26H43FN2 and a molecular weight of 402.64 g/mol. Its IUPAC name is 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine
PubChem CID143036941
Molecular FormulaC26H43FN2
Molecular Weight402.64 g/mol
Exact Mass402.34
IUPAC Name1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine
SMILESCN1CCN(CC(C2C=CC=CC(CC(C)(C)F)=C2)C2(C)CCCCCC2)CC1
InChIInChI=1S/C26H43FN2/c1-25(2,27)20-22-11-7-8-12-23(19-22)24(21-29-17-15-28(4)16-18-29)26(3)13-9-5-6-10-14-26/h7-8,11-12,19,23-24H,5-6,9-10,13-18,20-21H2,1-4H3
InChIKeyTUCOSHWIIZEEOV-UHFFFAOYSA-N
XLogP6.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
CID 123489149
1-[[4,4-Dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine
CID 139554288
1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine
CID 143036773
1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine
CID 143036842
1-Butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine
CID 143071797
1-[(4Z,6Z)-9-tert-butyl-7-(1-fluoroethyl)-10,12-dimethyl-4-propan-2-yl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
CID 166651505
N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 143036997
8-[(1Z)-buta-1,3-dienyl]-11-butyl-3,9-dimethyl-3-azaspiro[5.5]undec-8-ene
CID 130370964
11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene
CID 130371397
1-[(3E,5Z,9Z,11Z)-3,9-bis(ethenyl)-2-(1-methylcycloheptyl)-6-propan-2-yltrideca-3,5,9,11-tetraenyl]piperidine
CID 143036833
N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine
CID 143036996
1-[(4-Cycloheptyl-3-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperidine;methane
CID 168179611

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine (CID 143036941) is 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine is CN1CCN(CC(C2C=CC=CC(CC(C)(C)F)=C2)C2(C)CCCCCC2)CC1.
What is the InChIKey of 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine?
The InChIKey is TUCOSHWIIZEEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43FN2/c1-25(2,27)20-22-11-7-8-12-23(19-22)24(21-29-17-15-28(4)16-18-29)26(3)13-9-5-6-10-14-26/h7-8,11-12,19,23-24H,5-6,9-10,13-18,20-21H2,1-4H3.
What are the key properties of 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine?
1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine has a molecular weight of 402.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine is sourced from PubChem (CID 143036941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).