3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

C32H48ClN3O3 — CID 58597482

IUPAC3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCN(C)[C@H]1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C32H48ClN3O3/c1-31(2)22-39-30(38)36(31)21-32(24-8-6-5-7-9-24)16-18-35(19-17-32)29(37)27-15-14-26(34(3)4)20-28(27)23-10-12-25(33)13-11-23/h10-13,24,26-28H,5-9,14-22H2,1-4H3/t26-,27?,28-/m0/s1
InChIKeyGFTDFHOSZOWLJQ-HSJPWVCISA-N
MW558.21 g/mol
LogP6.57
Rot. Bonds6

About 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 58597482) has the molecular formula C32H48ClN3O3 and a molecular weight of 558.21 g/mol. Its IUPAC name is 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID58597482
Molecular FormulaC32H48ClN3O3
Molecular Weight558.21 g/mol
Exact Mass557.34
IUPAC Name3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCN(C)[C@H]1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C32H48ClN3O3/c1-31(2)22-39-30(38)36(31)21-32(24-8-6-5-7-9-24)16-18-35(19-17-32)29(37)27-15-14-26(34(3)4)20-28(27)23-10-12-25(33)13-11-23/h10-13,24,26-28H,5-9,14-22H2,1-4H3/t26-,27?,28-/m0/s1
InChIKeyGFTDFHOSZOWLJQ-HSJPWVCISA-N
XLogP6.57
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.21
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 58597482) is 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is CN(C)[C@H]1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is GFTDFHOSZOWLJQ-HSJPWVCISA-N. The full InChI is InChI=1S/C32H48ClN3O3/c1-31(2)22-39-30(38)36(31)21-32(24-8-6-5-7-9-24)16-18-35(19-17-32)29(37)27-15-14-26(34(3)4)20-28(27)23-10-12-25(33)13-11-23/h10-13,24,26-28H,5-9,14-22H2,1-4H3/t26-,27?,28-/m0/s1.
What are the key properties of 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 558.21 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58597482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).