ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate

C22H29F2N3O4 — CID 3230466

IUPACethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)CC1
InChIInChI=1S/C22H29F2N3O4/c1-2-31-19(28)15-8-12-27(13-9-15)20(29)22(10-4-3-5-11-22)26-21(30)25-18-7-6-16(23)14-17(18)24/h6-7,14-15H,2-5,8-13H2,1H3,(H2,25,26,30)
InChIKeyMLLJUAABWMDWBB-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.59
Rot. Bonds5

About ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate (PubChem CID 3230466) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
PubChem CID3230466
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Nameethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)CC1
InChIInChI=1S/C22H29F2N3O4/c1-2-31-19(28)15-8-12-27(13-9-15)20(29)22(10-4-3-5-11-22)26-21(30)25-18-7-6-16(23)14-17(18)24/h6-7,14-15H,2-5,8-13H2,1H3,(H2,25,26,30)
InChIKeyMLLJUAABWMDWBB-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate (CID 3230466) is ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)CC1.
What is the InChIKey of ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
The InChIKey is MLLJUAABWMDWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-2-31-19(28)15-8-12-27(13-9-15)20(29)22(10-4-3-5-11-22)26-21(30)25-18-7-6-16(23)14-17(18)24/h6-7,14-15H,2-5,8-13H2,1H3,(H2,25,26,30).
What are the key properties of ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2,4-difluorophenyl)carbamoylamino]cyclohexanecarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3230466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).