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

C36H47F6N3O3 — CID 19970129

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OCC
InChIInChI=1S/C36H47F6N3O3/c1-3-47-31-9-8-27(24-32(31)48-4-2)34(12-18-43-16-10-30(11-17-43)44-14-6-5-7-15-44)13-19-45(25-34)33(46)22-26-20-28(35(37,38)39)23-29(21-26)36(40,41)42/h8-9,20-21,23-24,30H,3-7,10-19,22,25H2,1-2H3
InChIKeyGCMSKQFCMPSFTB-UHFFFAOYSA-N
MW683.78 g/mol
LogP7.57
Rot. Bonds11

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

2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone (PubChem CID 19970129) has the molecular formula C36H47F6N3O3 and a molecular weight of 683.78 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
PubChem CID19970129
Molecular FormulaC36H47F6N3O3
Molecular Weight683.78 g/mol
Exact Mass683.35
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(C2(CCN3CCC(N4CCCCC4)CC3)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OCC
InChIInChI=1S/C36H47F6N3O3/c1-3-47-31-9-8-27(24-32(31)48-4-2)34(12-18-43-16-10-30(11-17-43)44-14-6-5-7-15-44)13-19-45(25-34)33(46)22-26-20-28(35(37,38)39)23-29(21-26)36(40,41)42/h8-9,20-21,23-24,30H,3-7,10-19,22,25H2,1-2H3
InChIKeyGCMSKQFCMPSFTB-UHFFFAOYSA-N
XLogP7.57
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-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-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone (CID 19970129) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone is CCOc1ccc(C2(CCN3CCC(N4CCCCC4)CC3)CCN(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-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is GCMSKQFCMPSFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F6N3O3/c1-3-47-31-9-8-27(24-32(31)48-4-2)34(12-18-43-16-10-30(11-17-43)44-14-6-5-7-15-44)13-19-45(25-34)33(46)22-26-20-28(35(37,38)39)23-29(21-26)36(40,41)42/h8-9,20-21,23-24,30H,3-7,10-19,22,25H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 683.78 g/mol, XLogP of 7.57, 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-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 19970129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).