N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline

C27H30F3N3O — CID 134588857

IUPACN-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
SMILESCOCCN1CCN(c2ccc(C(F)(F)F)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30F3N3O/c1-34-19-18-32-14-16-33(17-15-32)23-12-13-24(27(28,29)30)25(20-23)31-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,20,26,31H,14-19H2,1H3
InChIKeyAEKXONIZNPWWLN-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.68
Rot. Bonds8

About N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline

N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline (PubChem CID 134588857) has the molecular formula C27H30F3N3O and a molecular weight of 469.55 g/mol. Its IUPAC name is N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
PubChem CID134588857
Molecular FormulaC27H30F3N3O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC NameN-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
SMILESCOCCN1CCN(c2ccc(C(F)(F)F)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30F3N3O/c1-34-19-18-32-14-16-33(17-15-32)23-12-13-24(27(28,29)30)25(20-23)31-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,20,26,31H,14-19H2,1H3
InChIKeyAEKXONIZNPWWLN-UHFFFAOYSA-N
XLogP5.68
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
CID 134589793
1-(2-methoxyethyl)-4-(4-phenylphenyl)piperazine
CID 175772124
N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
CID 134588903
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 134589329
N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
CID 134589280
1-(2-methoxyethyl)-4-[2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 154747157
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
CID 134589546
1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 58366841
2-[4-[3-(benzhydrylamino)phenyl]piperazin-1-yl]ethanol
CID 134588732
N-[2-(benzhydrylamino)-4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 134588766
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline (CID 134588857) is N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline is COCCN1CCN(c2ccc(C(F)(F)F)c(NC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline?
The InChIKey is AEKXONIZNPWWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O/c1-34-19-18-32-14-16-33(17-15-32)23-12-13-24(27(28,29)30)25(20-23)31-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,20,26,31H,14-19H2,1H3.
What are the key properties of N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline?
N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline has a molecular weight of 469.55 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 134588857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).