1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine

C29H29Cl2F3N2O — CID 145323421

IUPAC1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine
SMILESC/C=C(/c1ccc(OC(F)(F)F)cc1)c1cc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)ccc1C
InChIInChI=1S/C29H29Cl2F3N2O/c1-3-24(22-9-11-23(12-10-22)37-29(32,33)34)25-17-21(8-7-20(25)2)18-35-13-15-36(16-14-35)19-26-27(30)5-4-6-28(26)31/h3-12,17H,13-16,18-19H2,1-2H3/b24-3-
InChIKeyXXWQZXUXYKZUOJ-VJVWGREKSA-N
MW549.46 g/mol
LogP7.97
Rot. Bonds7

About 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine

1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine (PubChem CID 145323421) has the molecular formula C29H29Cl2F3N2O and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine
PubChem CID145323421
Molecular FormulaC29H29Cl2F3N2O
Molecular Weight549.46 g/mol
Exact Mass548.16
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine
SMILESC/C=C(/c1ccc(OC(F)(F)F)cc1)c1cc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)ccc1C
InChIInChI=1S/C29H29Cl2F3N2O/c1-3-24(22-9-11-23(12-10-22)37-29(32,33)34)25-17-21(8-7-20(25)2)18-35-13-15-36(16-14-35)19-26-27(30)5-4-6-28(26)31/h3-12,17H,13-16,18-19H2,1-2H3/b24-3-
InChIKeyXXWQZXUXYKZUOJ-VJVWGREKSA-N
XLogP7.97
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 145323577
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 22195536
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
N-(2,6-dichlorophenyl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 35162697
1-[(4-chlorophenyl)methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22195537
tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
CID 145323630
1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine
CID 145323435
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 134093506
1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
CID 145323415
2-methylpropyl 4-amino-4-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propylcarbamoyl]piperidine-1-carboxylate
CID 129200572

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine (CID 145323421) is 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine is C/C=C(/c1ccc(OC(F)(F)F)cc1)c1cc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)ccc1C.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine?
The InChIKey is XXWQZXUXYKZUOJ-VJVWGREKSA-N. The full InChI is InChI=1S/C29H29Cl2F3N2O/c1-3-24(22-9-11-23(12-10-22)37-29(32,33)34)25-17-21(8-7-20(25)2)18-35-13-15-36(16-14-35)19-26-27(30)5-4-6-28(26)31/h3-12,17H,13-16,18-19H2,1-2H3/b24-3-.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine?
1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine has a molecular weight of 549.46 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine is sourced from PubChem (CID 145323421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).