3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine

C31H29ClFNO — CID 144958828

IUPAC3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine
SMILESCOc1ccc(F)c(-c2ccc(Cc3ccc(N4CCC(c5cccc(Cl)c5)C4)cc3)c(C)c2)c1
InChIInChI=1S/C31H29ClFNO/c1-21-16-25(30-19-29(35-2)12-13-31(30)33)9-8-23(21)17-22-6-10-28(11-7-22)34-15-14-26(20-34)24-4-3-5-27(32)18-24/h3-13,16,18-19,26H,14-15,17,20H2,1-2H3
InChIKeyRSGRDZUSGKSCAS-UHFFFAOYSA-N
MW486.03 g/mol
LogP8.05
Rot. Bonds6

About 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine

3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine (PubChem CID 144958828) has the molecular formula C31H29ClFNO and a molecular weight of 486.03 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine
PubChem CID144958828
Molecular FormulaC31H29ClFNO
Molecular Weight486.03 g/mol
Exact Mass485.19
IUPAC Name3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine
SMILESCOc1ccc(F)c(-c2ccc(Cc3ccc(N4CCC(c5cccc(Cl)c5)C4)cc3)c(C)c2)c1
InChIInChI=1S/C31H29ClFNO/c1-21-16-25(30-19-29(35-2)12-13-31(30)33)9-8-23(21)17-22-6-10-28(11-7-22)34-15-14-26(20-34)24-4-3-5-27(32)18-24/h3-13,16,18-19,26H,14-15,17,20H2,1-2H3
InChIKeyRSGRDZUSGKSCAS-UHFFFAOYSA-N
XLogP8.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine (CID 144958828) is 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine is COc1ccc(F)c(-c2ccc(Cc3ccc(N4CCC(c5cccc(Cl)c5)C4)cc3)c(C)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine?
The InChIKey is RSGRDZUSGKSCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFNO/c1-21-16-25(30-19-29(35-2)12-13-31(30)33)9-8-23(21)17-22-6-10-28(11-7-22)34-15-14-26(20-34)24-4-3-5-27(32)18-24/h3-13,16,18-19,26H,14-15,17,20H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine?
3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine has a molecular weight of 486.03 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidine is sourced from PubChem (CID 144958828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).