1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol

C25H28FN3O — CID 134589329

IUPAC1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
SMILESCC(O)N1CCN(c2ccc(F)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C25H28FN3O/c1-19(30)28-14-16-29(17-15-28)22-12-13-23(26)24(18-22)27-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25,27,30H,14-17H2,1H3
InChIKeyYIGSKGNPODUWQO-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.49
Rot. Bonds6

About 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol

1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol (PubChem CID 134589329) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
PubChem CID134589329
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
SMILESCC(O)N1CCN(c2ccc(F)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C25H28FN3O/c1-19(30)28-14-16-29(17-15-28)22-12-13-23(26)24(18-22)27-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25,27,30H,14-17H2,1H3
InChIKeyYIGSKGNPODUWQO-UHFFFAOYSA-N
XLogP4.49
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
CID 134588903
1-[4-(4-amino-3-fluorophenyl)piperazin-1-yl]ethanol
CID 118163026
N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline
CID 134588702
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
CID 134589546
N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
CID 134588857
N-[2-(benzhydrylamino)-4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 134588766
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
1-(3,4-dichlorophenyl)-4-[(1R)-1-phenylethyl]piperazine
CID 7085144
2,5-difluoro-N-(1-phenylethyl)aniline
CID 43178058
N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
CID 134589280
N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46673136

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol (CID 134589329) is 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol is CC(O)N1CCN(c2ccc(F)c(NC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol?
The InChIKey is YIGSKGNPODUWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-19(30)28-14-16-29(17-15-28)22-12-13-23(26)24(18-22)27-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25,27,30H,14-17H2,1H3.
What are the key properties of 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol?
1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol has a molecular weight of 405.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 134589329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).