6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid

C26H32F2N2O3 — CID 90017321

IUPAC6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC(F)(CC)CN1CCC(COc2ccc(C3=CC=C(C(=O)O)C(F)(C#N)C3)cc2)CC1
InChIInChI=1S/C26H32F2N2O3/c1-3-25(27,4-2)18-30-13-11-19(12-14-30)16-33-22-8-5-20(6-9-22)21-7-10-23(24(31)32)26(28,15-21)17-29/h5-10,19H,3-4,11-16,18H2,1-2H3,(H,31,32)
InChIKeyGFEMSKCKEUWHAI-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.34
Rot. Bonds9

About 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid

6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 90017321) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID90017321
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Name6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC(F)(CC)CN1CCC(COc2ccc(C3=CC=C(C(=O)O)C(F)(C#N)C3)cc2)CC1
InChIInChI=1S/C26H32F2N2O3/c1-3-25(27,4-2)18-30-13-11-19(12-14-30)16-33-22-8-5-20(6-9-22)21-7-10-23(24(31)32)26(28,15-21)17-29/h5-10,19H,3-4,11-16,18H2,1-2H3,(H,31,32)
InChIKeyGFEMSKCKEUWHAI-UHFFFAOYSA-N
XLogP5.34
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid (CID 90017321) is 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid is CCC(F)(CC)CN1CCC(COc2ccc(C3=CC=C(C(=O)O)C(F)(C#N)C3)cc2)CC1.
What is the InChIKey of 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is GFEMSKCKEUWHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-3-25(27,4-2)18-30-13-11-19(12-14-30)16-33-22-8-5-20(6-9-22)21-7-10-23(24(31)32)26(28,15-21)17-29/h5-10,19H,3-4,11-16,18H2,1-2H3,(H,31,32).
What are the key properties of 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid?
6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 458.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 90017321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).