N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline

C30H37F2N3O — CID 10163645

IUPACN-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline
SMILESCOC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H37F2N3O/c1-36-29(22-33-28-6-3-2-4-7-28)23-35-20-18-34(19-21-35)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,33H,5,8,17-23H2,1H3
InChIKeyAKDRTSVLFIAYML-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.62
Rot. Bonds12

About N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline

N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline (PubChem CID 10163645) has the molecular formula C30H37F2N3O and a molecular weight of 493.64 g/mol. Its IUPAC name is N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline.

Molecular Properties

Compound NameN-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline
PubChem CID10163645
Molecular FormulaC30H37F2N3O
Molecular Weight493.64 g/mol
Exact Mass493.29
IUPAC NameN-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline
SMILESCOC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H37F2N3O/c1-36-29(22-33-28-6-3-2-4-7-28)23-35-20-18-34(19-21-35)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,33H,5,8,17-23H2,1H3
InChIKeyAKDRTSVLFIAYML-UHFFFAOYSA-N
XLogP5.62
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline?
The IUPAC name of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline (CID 10163645) is N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline.
What is the SMILES notation for N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline?
The canonical SMILES for N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline is COC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline?
The InChIKey is AKDRTSVLFIAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O/c1-36-29(22-33-28-6-3-2-4-7-28)23-35-20-18-34(19-21-35)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,33H,5,8,17-23H2,1H3.
What are the key properties of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline?
N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline has a molecular weight of 493.64 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-methoxypropyl]aniline is sourced from PubChem (CID 10163645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).