[2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C34H39Cl2FN2O5 — CID 44528988

IUPAC[2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCOC(CCN3CCC(Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C34H39Cl2FN2O5/c1-41-30-19-25(20-31(42-2)32(30)43-3)33(40)39-16-17-44-34(22-39,26-6-9-28(35)29(36)21-26)12-15-38-13-10-24(11-14-38)18-23-4-7-27(37)8-5-23/h4-9,19-21,24H,10-18,22H2,1-3H3
InChIKeyQMLJBMPSZMCTSH-UHFFFAOYSA-N
MW645.60 g/mol
LogP6.87
Rot. Bonds10

About [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 44528988) has the molecular formula C34H39Cl2FN2O5 and a molecular weight of 645.60 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID44528988
Molecular FormulaC34H39Cl2FN2O5
Molecular Weight645.60 g/mol
Exact Mass644.22
IUPAC Name[2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCOC(CCN3CCC(Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C34H39Cl2FN2O5/c1-41-30-19-25(20-31(42-2)32(30)43-3)33(40)39-16-17-44-34(22-39,26-6-9-28(35)29(36)21-26)12-15-38-13-10-24(11-14-38)18-23-4-7-27(37)8-5-23/h4-9,19-21,24H,10-18,22H2,1-3H3
InChIKeyQMLJBMPSZMCTSH-UHFFFAOYSA-N
XLogP6.87
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 44528988) is [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCOC(CCN3CCC(Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QMLJBMPSZMCTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2FN2O5/c1-41-30-19-25(20-31(42-2)32(30)43-3)33(40)39-16-17-44-34(22-39,26-6-9-28(35)29(36)21-26)12-15-38-13-10-24(11-14-38)18-23-4-7-27(37)8-5-23/h4-9,19-21,24H,10-18,22H2,1-3H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 645.60 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 44528988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).