2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone

C34H43F6N3O — CID 19970022

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2(CCN3CCN(C4CCCCC4)CC3)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C
InChIInChI=1S/C34H43F6N3O/c1-24-8-9-27(18-25(24)2)32(10-12-41-14-16-42(17-15-41)30-6-4-3-5-7-30)11-13-43(23-32)31(44)21-26-19-28(33(35,36)37)22-29(20-26)34(38,39)40/h8-9,18-20,22,30H,3-7,10-17,21,23H2,1-2H3
InChIKeyCTHAJQOKDQLAKJ-UHFFFAOYSA-N
MW623.73 g/mol
LogP7.39
Rot. Bonds7

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 19970022) has the molecular formula C34H43F6N3O and a molecular weight of 623.73 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID19970022
Molecular FormulaC34H43F6N3O
Molecular Weight623.73 g/mol
Exact Mass623.33
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2(CCN3CCN(C4CCCCC4)CC3)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C
InChIInChI=1S/C34H43F6N3O/c1-24-8-9-27(18-25(24)2)32(10-12-41-14-16-42(17-15-41)30-6-4-3-5-7-30)11-13-43(23-32)31(44)21-26-19-28(33(35,36)37)22-29(20-26)34(38,39)40/h8-9,18-20,22,30H,3-7,10-17,21,23H2,1-2H3
InChIKeyCTHAJQOKDQLAKJ-UHFFFAOYSA-N
XLogP7.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone
CID 162547439
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3,4-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
CID 22866270
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 19970066
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 54336776
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
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 67752166
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
CID 22866276
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 54025867
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 54373145
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 22866265
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
CID 67752340
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone
CID 22866279

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone (CID 19970022) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C2(CCN3CCN(C4CCCCC4)CC3)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is CTHAJQOKDQLAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F6N3O/c1-24-8-9-27(18-25(24)2)32(10-12-41-14-16-42(17-15-41)30-6-4-3-5-7-30)11-13-43(23-32)31(44)21-26-19-28(33(35,36)37)22-29(20-26)34(38,39)40/h8-9,18-20,22,30H,3-7,10-17,21,23H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 623.73 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 19970022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).