[1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate

C26H34F2N2O4 — CID 91096576

IUPAC[1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate
SMILESNC(=O)C1(OC(=O)C2CCC2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C26H34F2N2O4/c27-20-4-5-21(22(28)16-20)23(31)18-9-14-30(15-10-18)13-8-17-6-11-26(12-7-17,25(29)33)34-24(32)19-2-1-3-19/h4-5,16-19H,1-3,6-15H2,(H2,29,33)
InChIKeyGLHHULPHFRTVCO-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.01
Rot. Bonds8

About [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate

[1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate (PubChem CID 91096576) has the molecular formula C26H34F2N2O4 and a molecular weight of 476.56 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate
PubChem CID91096576
Molecular FormulaC26H34F2N2O4
Molecular Weight476.56 g/mol
Exact Mass476.25
IUPAC Name[1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate
SMILESNC(=O)C1(OC(=O)C2CCC2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C26H34F2N2O4/c27-20-4-5-21(22(28)16-20)23(31)18-9-14-30(15-10-18)13-8-17-6-11-26(12-7-17,25(29)33)34-24(32)19-2-1-3-19/h4-5,16-19H,1-3,6-15H2,(H2,29,33)
InChIKeyGLHHULPHFRTVCO-UHFFFAOYSA-N
XLogP4.01
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate (CID 91096576) is [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate is NC(=O)C1(OC(=O)C2CCC2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate?
The InChIKey is GLHHULPHFRTVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O4/c27-20-4-5-21(22(28)16-20)23(31)18-9-14-30(15-10-18)13-8-17-6-11-26(12-7-17,25(29)33)34-24(32)19-2-1-3-19/h4-5,16-19H,1-3,6-15H2,(H2,29,33).
What are the key properties of [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate?
[1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate has a molecular weight of 476.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclobutanecarboxylate is sourced from PubChem (CID 91096576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).