2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine

C36H36F3N3 — CID 142076289

IUPAC2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine
SMILESC=C(Nc1ccc2c(c1)CC(N1CCN(Cc3ccccc3)CC1)C2)c1cccc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H36F3N3/c1-25-7-6-10-34(35(25)28-11-14-31(15-12-28)36(37,38)39)26(2)40-32-16-13-29-22-33(23-30(29)21-32)42-19-17-41(18-20-42)24-27-8-4-3-5-9-27/h3-16,21,33,40H,2,17-20,22-24H2,1H3
InChIKeyJNKFUGFBDMIOBE-UHFFFAOYSA-N
MW567.70 g/mol
LogP8.05
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine

2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 142076289) has the molecular formula C36H36F3N3 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine
PubChem CID142076289
Molecular FormulaC36H36F3N3
Molecular Weight567.70 g/mol
Exact Mass567.29
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine
SMILESC=C(Nc1ccc2c(c1)CC(N1CCN(Cc3ccccc3)CC1)C2)c1cccc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H36F3N3/c1-25-7-6-10-34(35(25)28-11-14-31(15-12-28)36(37,38)39)26(2)40-32-16-13-29-22-33(23-30(29)21-32)42-19-17-41(18-20-42)24-27-8-4-3-5-9-27/h3-16,21,33,40H,2,17-20,22-24H2,1H3
InChIKeyJNKFUGFBDMIOBE-UHFFFAOYSA-N
XLogP8.05
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 162577425
N-[2-(methanesulfonamidomethyl)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 11027521
methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate
CID 20772357
N-[2-(2,2-dimethylpropanoylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943718
N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24797979
N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002817
3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide
CID 58002862
N-[2-(butylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002840
3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002850
N-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943905
2-[4-(1,1-difluoroethyl)phenyl]-N-[(2R)-2-(methanesulfonamido)-2,3-dihydro-1H-inden-5-yl]-3-methylbenzamide
CID 59943799
benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71210543

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine (CID 142076289) is 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine is C=C(Nc1ccc2c(c1)CC(N1CCN(Cc3ccccc3)CC1)C2)c1cccc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine?
The InChIKey is JNKFUGFBDMIOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3/c1-25-7-6-10-34(35(25)28-11-14-31(15-12-28)36(37,38)39)26(2)40-32-16-13-29-22-33(23-30(29)21-32)42-19-17-41(18-20-42)24-27-8-4-3-5-9-27/h3-16,21,33,40H,2,17-20,22-24H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine?
2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 567.70 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[1-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 142076289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).