[1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate

C26H33FN2O3 — CID 91396311

IUPAC[1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccccc3F)CC2)CC1
InChIInChI=1S/C26H33FN2O3/c27-23-8-4-3-7-22(23)20-12-17-29(18-13-20)16-11-19-9-14-26(15-10-19,25(28)31)32-24(30)21-5-1-2-6-21/h3-5,7-8,12,19H,1-2,6,9-11,13-18H2,(H2,28,31)
InChIKeyWZRYBVWSYKCKEG-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.37
Rot. Bonds7

About [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate

[1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate (PubChem CID 91396311) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
PubChem CID91396311
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name[1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccccc3F)CC2)CC1
InChIInChI=1S/C26H33FN2O3/c27-23-8-4-3-7-22(23)20-12-17-29(18-13-20)16-11-19-9-14-26(15-10-19,25(28)31)32-24(30)21-5-1-2-6-21/h3-5,7-8,12,19H,1-2,6,9-11,13-18H2,(H2,28,31)
InChIKeyWZRYBVWSYKCKEG-UHFFFAOYSA-N
XLogP4.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate (CID 91396311) is [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate is NC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccccc3F)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The InChIKey is WZRYBVWSYKCKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c27-23-8-4-3-7-22(23)20-12-17-29(18-13-20)16-11-19-9-14-26(15-10-19,25(28)31)32-24(30)21-5-1-2-6-21/h3-5,7-8,12,19H,1-2,6,9-11,13-18H2,(H2,28,31).
What are the key properties of [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
[1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate is sourced from PubChem (CID 91396311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).