1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide

C22H27FN2O3 — CID 110629669

IUPAC1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(O)CN(C)C(=O)C2CCCN2Cc2ccccc2F)cc1
InChIInChI=1S/C22H27FN2O3/c1-24(15-21(26)16-9-11-18(28-2)12-10-16)22(27)20-8-5-13-25(20)14-17-6-3-4-7-19(17)23/h3-4,6-7,9-12,20-21,26H,5,8,13-15H2,1-2H3
InChIKeyPUHOVUVCCCKZFI-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.99
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide

1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 110629669) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID110629669
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(O)CN(C)C(=O)C2CCCN2Cc2ccccc2F)cc1
InChIInChI=1S/C22H27FN2O3/c1-24(15-21(26)16-9-11-18(28-2)12-10-16)22(27)20-8-5-13-25(20)14-17-6-3-4-7-19(17)23/h3-4,6-7,9-12,20-21,26H,5,8,13-15H2,1-2H3
InChIKeyPUHOVUVCCCKZFI-UHFFFAOYSA-N
XLogP2.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide (CID 110629669) is 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide is COc1ccc(C(O)CN(C)C(=O)C2CCCN2Cc2ccccc2F)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is PUHOVUVCCCKZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-24(15-21(26)16-9-11-18(28-2)12-10-16)22(27)20-8-5-13-25(20)14-17-6-3-4-7-19(17)23/h3-4,6-7,9-12,20-21,26H,5,8,13-15H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 110629669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).