1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol

C23H22ClFN2O2 — CID 58020184

IUPAC1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCOc1ccc(Cc2ccc(N3CCC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O2/c1-29-20-7-6-17(23(25)22(20)16-3-2-4-18(24)12-16)11-15-5-8-21(26-13-15)27-10-9-19(28)14-27/h2-8,12-13,19,28H,9-11,14H2,1H3
InChIKeyNEZIRNZVULQFEB-UHFFFAOYSA-N
MW412.89 g/mol
LogP4.71
Rot. Bonds5

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 58020184) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID58020184
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCOc1ccc(Cc2ccc(N3CCC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O2/c1-29-20-7-6-17(23(25)22(20)16-3-2-4-18(24)12-16)11-15-5-8-21(26-13-15)27-10-9-19(28)14-27/h2-8,12-13,19,28H,9-11,14H2,1H3
InChIKeyNEZIRNZVULQFEB-UHFFFAOYSA-N
XLogP4.71
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol (CID 58020184) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol is COc1ccc(Cc2ccc(N3CCC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is NEZIRNZVULQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-29-20-7-6-17(23(25)22(20)16-3-2-4-18(24)12-16)11-15-5-8-21(26-13-15)27-10-9-19(28)14-27/h2-8,12-13,19,28H,9-11,14H2,1H3.
What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol?
1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 412.89 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 58020184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).