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

C26H32F2N2O3 — CID 91064378

IUPAC[1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C26H32F2N2O3/c27-21-5-6-22(23(28)17-21)19-10-15-30(16-11-19)14-9-18-7-12-26(13-8-18,25(29)32)33-24(31)20-3-1-2-4-20/h3,5-6,10,17-18H,1-2,4,7-9,11-16H2,(H2,29,32)
InChIKeyIRSXKRFMWZRCDL-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.51
Rot. Bonds7

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

[1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate (PubChem CID 91064378) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
PubChem CID91064378
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Name[1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C26H32F2N2O3/c27-21-5-6-22(23(28)17-21)19-10-15-30(16-11-19)14-9-18-7-12-26(13-8-18,25(29)32)33-24(31)20-3-1-2-4-20/h3,5-6,10,17-18H,1-2,4,7-9,11-16H2,(H2,29,32)
InChIKeyIRSXKRFMWZRCDL-UHFFFAOYSA-N
XLogP4.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate (CID 91064378) is [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate is NC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The InChIKey is IRSXKRFMWZRCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c27-21-5-6-22(23(28)17-21)19-10-15-30(16-11-19)14-9-18-7-12-26(13-8-18,25(29)32)33-24(31)20-3-1-2-4-20/h3,5-6,10,17-18H,1-2,4,7-9,11-16H2,(H2,29,32).
What are the key properties of [1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
[1-carbamoyl-4-[2-[4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 4.51, 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-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate is sourced from PubChem (CID 91064378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).