1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

C18H26ClFN2O2 — CID 70713874

IUPAC1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
SMILESCOc1c(F)cc(CN2CCCC(O)(CN3CCCC3)C2)cc1Cl
InChIInChI=1S/C18H26ClFN2O2/c1-24-17-15(19)9-14(10-16(17)20)11-22-8-4-5-18(23,13-22)12-21-6-2-3-7-21/h9-10,23H,2-8,11-13H2,1H3
InChIKeyYAWGEZSNMDIBEH-UHFFFAOYSA-N
MW356.87 g/mol
LogP2.91
Rot. Bonds5

About 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol (PubChem CID 70713874) has the molecular formula C18H26ClFN2O2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
PubChem CID70713874
Molecular FormulaC18H26ClFN2O2
Molecular Weight356.87 g/mol
Exact Mass356.17
IUPAC Name1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
SMILESCOc1c(F)cc(CN2CCCC(O)(CN3CCCC3)C2)cc1Cl
InChIInChI=1S/C18H26ClFN2O2/c1-24-17-15(19)9-14(10-16(17)20)11-22-8-4-5-18(23,13-22)12-21-6-2-3-7-21/h9-10,23H,2-8,11-13H2,1H3
InChIKeyYAWGEZSNMDIBEH-UHFFFAOYSA-N
XLogP2.91
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The IUPAC name of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol (CID 70713874) is 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol.
What is the SMILES notation for 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The canonical SMILES for 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol is COc1c(F)cc(CN2CCCC(O)(CN3CCCC3)C2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
The InChIKey is YAWGEZSNMDIBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O2/c1-24-17-15(19)9-14(10-16(17)20)11-22-8-4-5-18(23,13-22)12-21-6-2-3-7-21/h9-10,23H,2-8,11-13H2,1H3.
What are the key properties of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol?
1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol has a molecular weight of 356.87 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 70713874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).