4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline

C27H32FN3O — CID 10646443

IUPAC4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C27H32FN3O/c1-21(2)32-27-9-4-3-8-26(27)31-16-14-30(15-17-31)20-23-7-5-6-22(18-23)19-29-25-12-10-24(28)11-13-25/h3-13,18,21,29H,14-17,19-20H2,1-2H3
InChIKeyXDBNRZXPEASSBJ-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.55
Rot. Bonds8

About 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline

4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline (PubChem CID 10646443) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline
PubChem CID10646443
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C27H32FN3O/c1-21(2)32-27-9-4-3-8-26(27)31-16-14-30(15-17-31)20-23-7-5-6-22(18-23)19-29-25-12-10-24(28)11-13-25/h3-13,18,21,29H,14-17,19-20H2,1-2H3
InChIKeyXDBNRZXPEASSBJ-UHFFFAOYSA-N
XLogP5.55
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline (CID 10646443) is 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline is CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3ccc(F)cc3)c2)CC1.
What is the InChIKey of 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline?
The InChIKey is XDBNRZXPEASSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-21(2)32-27-9-4-3-8-26(27)31-16-14-30(15-17-31)20-23-7-5-6-22(18-23)19-29-25-12-10-24(28)11-13-25/h3-13,18,21,29H,14-17,19-20H2,1-2H3.
What are the key properties of 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline?
4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline has a molecular weight of 433.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]aniline is sourced from PubChem (CID 10646443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).