[1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate

C25H32F2N2O4 — CID 91185971

IUPAC[1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate
SMILESNC(=O)C1(OC(=O)C2CC2)CCC(CCN2CCC(C(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F2N2O4/c26-20-4-3-19(15-21(20)27)22(30)17-8-13-29(14-9-17)12-7-16-5-10-25(11-6-16,24(28)32)33-23(31)18-1-2-18/h3-4,15-18H,1-2,5-14H2,(H2,28,32)
InChIKeyXUAWXDYRGQRBIP-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.62
Rot. Bonds8

About [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate

[1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate (PubChem CID 91185971) has the molecular formula C25H32F2N2O4 and a molecular weight of 462.54 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate
PubChem CID91185971
Molecular FormulaC25H32F2N2O4
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name[1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate
SMILESNC(=O)C1(OC(=O)C2CC2)CCC(CCN2CCC(C(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F2N2O4/c26-20-4-3-19(15-21(20)27)22(30)17-8-13-29(14-9-17)12-7-16-5-10-25(11-6-16,24(28)32)33-23(31)18-1-2-18/h3-4,15-18H,1-2,5-14H2,(H2,28,32)
InChIKeyXUAWXDYRGQRBIP-UHFFFAOYSA-N
XLogP3.62
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.62
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-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate (CID 91185971) is [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate is NC(=O)C1(OC(=O)C2CC2)CCC(CCN2CCC(C(=O)c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
The InChIKey is XUAWXDYRGQRBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O4/c26-20-4-3-19(15-21(20)27)22(30)17-8-13-29(14-9-17)12-7-16-5-10-25(11-6-16,24(28)32)33-23(31)18-1-2-18/h3-4,15-18H,1-2,5-14H2,(H2,28,32).
What are the key properties of [1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
[1-carbamoyl-4-[2-[4-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate has a molecular weight of 462.54 g/mol, XLogP of 3.62, 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-(3,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate is sourced from PubChem (CID 91185971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).