1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride

C27H30Cl4F6N4 — CID 139839682

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride
SMILESCN1CCN(c2cc(-c3ccccc3Cl)c(CN(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H27ClF6N4.3ClH/c1-36-7-9-38(10-8-36)25-14-23(22-5-3-4-6-24(22)28)19(15-35-25)17-37(2)16-18-11-20(26(29,30)31)13-21(12-18)27(32,33)34;;;/h3-6,11-15H,7-10,16-17H2,1-2H3;3*1H
InChIKeyLZOVHNOWTRSVAZ-UHFFFAOYSA-N
MW666.37 g/mol
LogP8.09
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride (PubChem CID 139839682) has the molecular formula C27H30Cl4F6N4 and a molecular weight of 666.37 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride
PubChem CID139839682
Molecular FormulaC27H30Cl4F6N4
Molecular Weight666.37 g/mol
Exact Mass664.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride
SMILESCN1CCN(c2cc(-c3ccccc3Cl)c(CN(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H27ClF6N4.3ClH/c1-36-7-9-38(10-8-36)25-14-23(22-5-3-4-6-24(22)28)19(15-35-25)17-37(2)16-18-11-20(26(29,30)31)13-21(12-18)27(32,33)34;;;/h3-6,11-15H,7-10,16-17H2,1-2H3;3*1H
InChIKeyLZOVHNOWTRSVAZ-UHFFFAOYSA-N
XLogP8.09
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.37
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 87927705
N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11227422
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide
CID 54348057
azane;tris(1-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylbutyl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-methylpiperazine);hydrochloride
CID 173219300
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 142665125
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide;1-methylpiperazine
CID 164969559
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
2-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 10210397
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)-3-pyridinyl]propanamide
CID 11556066
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11467890
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
N-[6-[3-[acetyl(ethyl)amino]pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11285241

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride (CID 139839682) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride is CN1CCN(c2cc(-c3ccccc3Cl)c(CN(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride?
The InChIKey is LZOVHNOWTRSVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF6N4.3ClH/c1-36-7-9-38(10-8-36)25-14-23(22-5-3-4-6-24(22)28)19(15-35-25)17-37(2)16-18-11-20(26(29,30)31)13-21(12-18)27(32,33)34;;;/h3-6,11-15H,7-10,16-17H2,1-2H3;3*1H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride has a molecular weight of 666.37 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride is sourced from PubChem (CID 139839682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).