3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

C31H46FN3O3 — CID 21018628

IUPAC3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCCN1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C31H46FN3O3/c1-4-33-17-14-26(27(20-33)23-10-12-25(32)13-11-23)28(36)34-18-15-31(16-19-34,24-8-6-5-7-9-24)21-35-29(37)38-22-30(35,2)3/h10-13,24,26-27H,4-9,14-22H2,1-3H3
InChIKeyKYRDJBPOBQOPNY-UHFFFAOYSA-N
MW527.73 g/mol
LogP5.67
Rot. Bonds6

About 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 21018628) has the molecular formula C31H46FN3O3 and a molecular weight of 527.73 g/mol. Its IUPAC name is 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID21018628
Molecular FormulaC31H46FN3O3
Molecular Weight527.73 g/mol
Exact Mass527.35
IUPAC Name3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCCN1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C31H46FN3O3/c1-4-33-17-14-26(27(20-33)23-10-12-25(32)13-11-23)28(36)34-18-15-31(16-19-34,24-8-6-5-7-9-24)21-35-29(37)38-22-30(35,2)3/h10-13,24,26-27H,4-9,14-22H2,1-3H3
InChIKeyKYRDJBPOBQOPNY-UHFFFAOYSA-N
XLogP5.67
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 21018628) is 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is CCN1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is KYRDJBPOBQOPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN3O3/c1-4-33-17-14-26(27(20-33)23-10-12-25(32)13-11-23)28(36)34-18-15-31(16-19-34,24-8-6-5-7-9-24)21-35-29(37)38-22-30(35,2)3/h10-13,24,26-27H,4-9,14-22H2,1-3H3.
What are the key properties of 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 527.73 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclohexyl-1-[1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 21018628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).