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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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).