1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol

C29H40F2N2O3 — CID 144852221

IUPAC1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(CON4CCC(O)C4)cc3F)cc2)CC1
InChIInChI=1S/C29H40F2N2O3/c1-3-29(31,4-2)21-32-14-11-22(12-15-32)19-35-26-8-6-24(7-9-26)27-10-5-23(17-28(27)30)20-36-33-16-13-25(34)18-33/h5-10,17,22,25,34H,3-4,11-16,18-21H2,1-2H3
InChIKeyJNBVOPLZDAOEBQ-UHFFFAOYSA-N
MW502.65 g/mol
LogP5.61
Rot. Bonds11

About 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol

1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol (PubChem CID 144852221) has the molecular formula C29H40F2N2O3 and a molecular weight of 502.65 g/mol. Its IUPAC name is 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol
PubChem CID144852221
Molecular FormulaC29H40F2N2O3
Molecular Weight502.65 g/mol
Exact Mass502.30
IUPAC Name1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(CON4CCC(O)C4)cc3F)cc2)CC1
InChIInChI=1S/C29H40F2N2O3/c1-3-29(31,4-2)21-32-14-11-22(12-15-32)19-35-26-8-6-24(7-9-26)27-10-5-23(17-28(27)30)20-36-33-16-13-25(34)18-33/h5-10,17,22,25,34H,3-4,11-16,18-21H2,1-2H3
InChIKeyJNBVOPLZDAOEBQ-UHFFFAOYSA-N
XLogP5.61
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol (CID 144852221) is 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(CON4CCC(O)C4)cc3F)cc2)CC1.
What is the InChIKey of 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol?
The InChIKey is JNBVOPLZDAOEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N2O3/c1-3-29(31,4-2)21-32-14-11-22(12-15-32)19-35-26-8-6-24(7-9-26)27-10-5-23(17-28(27)30)20-36-33-16-13-25(34)18-33/h5-10,17,22,25,34H,3-4,11-16,18-21H2,1-2H3.
What are the key properties of 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol?
1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol has a molecular weight of 502.65 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol is sourced from PubChem (CID 144852221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).