methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate

C21H28F2N2O3 — CID 170342147

IUPACmethyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)N(c2ccccc2)C2CCCC(F)(F)C2)CCNCC1
InChIInChI=1S/C21H28F2N2O3/c1-28-19(27)20(10-12-24-13-11-20)15-18(26)25(16-6-3-2-4-7-16)17-8-5-9-21(22,23)14-17/h2-4,6-7,17,24H,5,8-15H2,1H3
InChIKeyQZGZPKHTAWBLSF-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate

methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 170342147) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID170342147
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Namemethyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)N(c2ccccc2)C2CCCC(F)(F)C2)CCNCC1
InChIInChI=1S/C21H28F2N2O3/c1-28-19(27)20(10-12-24-13-11-20)15-18(26)25(16-6-3-2-4-7-16)17-8-5-9-21(22,23)14-17/h2-4,6-7,17,24H,5,8-15H2,1H3
InChIKeyQZGZPKHTAWBLSF-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate (CID 170342147) is methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1(CC(=O)N(c2ccccc2)C2CCCC(F)(F)C2)CCNCC1.
What is the InChIKey of methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is QZGZPKHTAWBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-28-19(27)20(10-12-24-13-11-20)15-18(26)25(16-6-3-2-4-7-16)17-8-5-9-21(22,23)14-17/h2-4,6-7,17,24H,5,8-15H2,1H3.
What are the key properties of methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 170342147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).