[(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C32H36Cl2N2O5 — CID 142676361

IUPAC[(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CCN3CCC(c4ccccc4)CC3)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C32H36Cl2N2O5/c1-38-28-18-24(19-29(39-2)30(28)40-3)31(37)36-20-25(41-32(36)23-9-10-26(33)27(34)17-23)13-16-35-14-11-22(12-15-35)21-7-5-4-6-8-21/h4-10,17-19,22,25,32H,11-16,20H2,1-3H3/t25-,32?/m1/s1
InChIKeyKJXXKSUSODRLDE-LYYPKXFYSA-N
MW599.56 g/mol
LogP6.83
Rot. Bonds9

About [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 142676361) has the molecular formula C32H36Cl2N2O5 and a molecular weight of 599.56 g/mol. Its IUPAC name is [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID142676361
Molecular FormulaC32H36Cl2N2O5
Molecular Weight599.56 g/mol
Exact Mass598.20
IUPAC Name[(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CCN3CCC(c4ccccc4)CC3)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C32H36Cl2N2O5/c1-38-28-18-24(19-29(39-2)30(28)40-3)31(37)36-20-25(41-32(36)23-9-10-26(33)27(34)17-23)13-16-35-14-11-22(12-15-35)21-7-5-4-6-8-21/h4-10,17-19,22,25,32H,11-16,20H2,1-3H3/t25-,32?/m1/s1
InChIKeyKJXXKSUSODRLDE-LYYPKXFYSA-N
XLogP6.83
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 142676361) is [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2C[C@@H](CCN3CCC(c4ccccc4)CC3)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KJXXKSUSODRLDE-LYYPKXFYSA-N. The full InChI is InChI=1S/C32H36Cl2N2O5/c1-38-28-18-24(19-29(39-2)30(28)40-3)31(37)36-20-25(41-32(36)23-9-10-26(33)27(34)17-23)13-16-35-14-11-22(12-15-35)21-7-5-4-6-8-21/h4-10,17-19,22,25,32H,11-16,20H2,1-3H3/t25-,32?/m1/s1.
What are the key properties of [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 599.56 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 142676361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).