4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid

C26H30F2N2O3 — CID 90018187

IUPAC4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)O)cc3F)cc2C#N)CC1
InChIInChI=1S/C26H30F2N2O3/c1-3-26(28,4-2)17-30-11-9-18(10-12-30)16-33-24-8-6-19(13-21(24)15-29)22-7-5-20(25(31)32)14-23(22)27/h5-8,13-14,18H,3-4,9-12,16-17H2,1-2H3,(H,31,32)
InChIKeyBRMDCLGWIXGDPH-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.68
Rot. Bonds9

About 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid

4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid (PubChem CID 90018187) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
PubChem CID90018187
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)O)cc3F)cc2C#N)CC1
InChIInChI=1S/C26H30F2N2O3/c1-3-26(28,4-2)17-30-11-9-18(10-12-30)16-33-24-8-6-19(13-21(24)15-29)22-7-5-20(25(31)32)14-23(22)27/h5-8,13-14,18H,3-4,9-12,16-17H2,1-2H3,(H,31,32)
InChIKeyBRMDCLGWIXGDPH-UHFFFAOYSA-N
XLogP5.68
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid (CID 90018187) is 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)O)cc3F)cc2C#N)CC1.
What is the InChIKey of 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid?
The InChIKey is BRMDCLGWIXGDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c1-3-26(28,4-2)17-30-11-9-18(10-12-30)16-33-24-8-6-19(13-21(24)15-29)22-7-5-20(25(31)32)14-23(22)27/h5-8,13-14,18H,3-4,9-12,16-17H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid?
4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid has a molecular weight of 456.53 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 90018187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).