N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline

C29H34F3N3 — CID 134589793

IUPACN-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
SMILESCCCCN1CCCN(c2ccc(C(F)(F)F)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C29H34F3N3/c1-2-3-17-34-18-10-19-35(21-20-34)25-15-16-26(29(30,31)32)27(22-25)33-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-16,22,28,33H,2-3,10,17-21H2,1H3
InChIKeyOUOLHKWAGFMRBH-UHFFFAOYSA-N
MW481.61 g/mol
LogP7.22
Rot. Bonds8

About N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline

N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline (PubChem CID 134589793) has the molecular formula C29H34F3N3 and a molecular weight of 481.61 g/mol. Its IUPAC name is N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
PubChem CID134589793
Molecular FormulaC29H34F3N3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC NameN-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
SMILESCCCCN1CCCN(c2ccc(C(F)(F)F)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C29H34F3N3/c1-2-3-17-34-18-10-19-35(21-20-34)25-15-16-26(29(30,31)32)27(22-25)33-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-16,22,28,33H,2-3,10,17-21H2,1H3
InChIKeyOUOLHKWAGFMRBH-UHFFFAOYSA-N
XLogP7.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
CID 134588857
N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
CID 134589280
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine
CID 176933847
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 134589329
4-butyl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185767
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
2-[4-[3-(benzhydrylamino)phenyl]piperazin-1-yl]ethanol
CID 134588732
1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
CID 176934535
N-[2-(benzhydrylamino)-4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 134588766

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline (CID 134589793) is N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline is CCCCN1CCCN(c2ccc(C(F)(F)F)c(NC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline?
The InChIKey is OUOLHKWAGFMRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3/c1-2-3-17-34-18-10-19-35(21-20-34)25-15-16-26(29(30,31)32)27(22-25)33-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-16,22,28,33H,2-3,10,17-21H2,1H3.
What are the key properties of N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline?
N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline has a molecular weight of 481.61 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 134589793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).