2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone

C37H49F6N3O3 — CID 162547432

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone
SMILESCCOc1ccc([C@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OCC
InChIInChI=1S/C37H49F6N3O3/c1-3-48-32-12-11-28(25-33(32)49-4-2)35(14-16-44-17-19-45(20-18-44)31-9-6-5-7-10-31)13-8-15-46(26-35)34(47)23-27-21-29(36(38,39)40)24-30(22-27)37(41,42)43/h11-12,21-22,24-25,31H,3-10,13-20,23,26H2,1-2H3/t35-/m0/s1
InChIKeyXJJKGDQJCMSSPF-DHUJRADRSA-N
MW697.81 g/mol
LogP7.96
Rot. Bonds11

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone (PubChem CID 162547432) has the molecular formula C37H49F6N3O3 and a molecular weight of 697.81 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone
PubChem CID162547432
Molecular FormulaC37H49F6N3O3
Molecular Weight697.81 g/mol
Exact Mass697.37
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone
SMILESCCOc1ccc([C@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OCC
InChIInChI=1S/C37H49F6N3O3/c1-3-48-32-12-11-28(25-33(32)49-4-2)35(14-16-44-17-19-45(20-18-44)31-9-6-5-7-10-31)13-8-15-46(26-35)34(47)23-27-21-29(36(38,39)40)24-30(22-27)37(41,42)43/h11-12,21-22,24-25,31H,3-10,13-20,23,26H2,1-2H3/t35-/m0/s1
InChIKeyXJJKGDQJCMSSPF-DHUJRADRSA-N
XLogP7.96
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.81
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone (CID 162547432) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone is CCOc1ccc([C@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OCC.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone?
The InChIKey is XJJKGDQJCMSSPF-DHUJRADRSA-N. The full InChI is InChI=1S/C37H49F6N3O3/c1-3-48-32-12-11-28(25-33(32)49-4-2)35(14-16-44-17-19-45(20-18-44)31-9-6-5-7-10-31)13-8-15-46(26-35)34(47)23-27-21-29(36(38,39)40)24-30(22-27)37(41,42)43/h11-12,21-22,24-25,31H,3-10,13-20,23,26H2,1-2H3/t35-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone has a molecular weight of 697.81 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 162547432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).