3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C31H36ClF2N3O — CID 122460110

IUPAC3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(Cc4ccc(F)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C31H36ClF2N3O/c1-35(2)13-3-12-31(26-6-8-27(33)9-7-26)28-10-4-23(18-25(28)22-38-31)20-36-14-16-37(17-15-36)21-24-5-11-30(34)29(32)19-24/h4-11,18-19H,3,12-17,20-22H2,1-2H3
InChIKeyHCAOVSXCSZUICZ-UHFFFAOYSA-N
MW540.10 g/mol
LogP6.05
Rot. Bonds9

About 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122460110) has the molecular formula C31H36ClF2N3O and a molecular weight of 540.10 g/mol. Its IUPAC name is 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID122460110
Molecular FormulaC31H36ClF2N3O
Molecular Weight540.10 g/mol
Exact Mass539.25
IUPAC Name3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(Cc4ccc(F)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C31H36ClF2N3O/c1-35(2)13-3-12-31(26-6-8-27(33)9-7-26)28-10-4-23(18-25(28)22-38-31)20-36-14-16-37(17-15-36)21-24-5-11-30(34)29(32)19-24/h4-11,18-19H,3,12-17,20-22H2,1-2H3
InChIKeyHCAOVSXCSZUICZ-UHFFFAOYSA-N
XLogP6.05
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.10
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122460110) is 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(Cc4ccc(F)c(Cl)c4)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is HCAOVSXCSZUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N3O/c1-35(2)13-3-12-31(26-6-8-27(33)9-7-26)28-10-4-23(18-25(28)22-38-31)20-36-14-16-37(17-15-36)21-24-5-11-30(34)29(32)19-24/h4-11,18-19H,3,12-17,20-22H2,1-2H3.
What are the key properties of 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 540.10 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122460110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).