N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine

C31H33F6N3 — CID 142778631

IUPACN-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine
SMILESCN(Cc1cccc(C(F)(F)F)c1)CC1(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)Cc2ccccc2C1
InChIInChI=1S/C31H33F6N3/c1-38(20-23-6-4-10-27(16-23)30(32,33)34)22-29(18-25-8-2-3-9-26(25)19-29)40-14-12-39(13-15-40)21-24-7-5-11-28(17-24)31(35,36)37/h2-11,16-17H,12-15,18-22H2,1H3
InChIKeyTWKNAKNEHDIOAH-UHFFFAOYSA-N
MW561.61 g/mol
LogP6.51
Rot. Bonds7

About N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine

N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine (PubChem CID 142778631) has the molecular formula C31H33F6N3 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine
PubChem CID142778631
Molecular FormulaC31H33F6N3
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC NameN-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine
SMILESCN(Cc1cccc(C(F)(F)F)c1)CC1(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)Cc2ccccc2C1
InChIInChI=1S/C31H33F6N3/c1-38(20-23-6-4-10-27(16-23)30(32,33)34)22-29(18-25-8-2-3-9-26(25)19-29)40-14-12-39(13-15-40)21-24-7-5-11-28(17-24)31(35,36)37/h2-11,16-17H,12-15,18-22H2,1H3
InChIKeyTWKNAKNEHDIOAH-UHFFFAOYSA-N
XLogP6.51
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride
CID 142778728
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide;hydrochloride
CID 142778646
N-methyl-2-piperazin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydroindene-2-carboxamide
CID 23147696
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 39968046
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine (CID 142778631) is N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine is CN(Cc1cccc(C(F)(F)F)c1)CC1(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)Cc2ccccc2C1.
What is the InChIKey of N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine?
The InChIKey is TWKNAKNEHDIOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N3/c1-38(20-23-6-4-10-27(16-23)30(32,33)34)22-29(18-25-8-2-3-9-26(25)19-29)40-14-12-39(13-15-40)21-24-7-5-11-28(17-24)31(35,36)37/h2-11,16-17H,12-15,18-22H2,1H3.
What are the key properties of N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine?
N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine has a molecular weight of 561.61 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(trifluoromethyl)phenyl]-N-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]methanamine is sourced from PubChem (CID 142778631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).