1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine

C33H42F2N2O3 — CID 11364901

IUPAC1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C33H42F2N2O3/c1-38-31-19-25(20-32(39-2)33(31)40-3)22-36-21-24-16-18-37(23-24)17-6-4-5-7-30(26-8-12-28(34)13-9-26)27-10-14-29(35)15-11-27/h8-15,19-20,24,30,36H,4-7,16-18,21-23H2,1-3H3
InChIKeyYHGLBPUDIFJMHI-UHFFFAOYSA-N
MW552.71 g/mol
LogP6.79
Rot. Bonds15

About 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine

1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine (PubChem CID 11364901) has the molecular formula C33H42F2N2O3 and a molecular weight of 552.71 g/mol. Its IUPAC name is 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
PubChem CID11364901
Molecular FormulaC33H42F2N2O3
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C33H42F2N2O3/c1-38-31-19-25(20-32(39-2)33(31)40-3)22-36-21-24-16-18-37(23-24)17-6-4-5-7-30(26-8-12-28(34)13-9-26)27-10-14-29(35)15-11-27/h8-15,19-20,24,30,36H,4-7,16-18,21-23H2,1-3H3
InChIKeyYHGLBPUDIFJMHI-UHFFFAOYSA-N
XLogP6.79
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine (CID 11364901) is 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine is COc1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC.
What is the InChIKey of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
The InChIKey is YHGLBPUDIFJMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N2O3/c1-38-31-19-25(20-32(39-2)33(31)40-3)22-36-21-24-16-18-37(23-24)17-6-4-5-7-30(26-8-12-28(34)13-9-26)27-10-14-29(35)15-11-27/h8-15,19-20,24,30,36H,4-7,16-18,21-23H2,1-3H3.
What are the key properties of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine?
1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine has a molecular weight of 552.71 g/mol, XLogP of 6.79, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 11364901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).