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

C32H37Cl2F6N3O — CID 19970066

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(CCN2CCC(N3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C32H37Cl2F6N3O/c33-27-5-4-23(20-28(27)34)30(8-14-41-12-6-26(7-13-41)42-10-2-1-3-11-42)9-15-43(21-30)29(44)18-22-16-24(31(35,36)37)19-25(17-22)32(38,39)40/h4-5,16-17,19-20,26H,1-3,6-15,18,21H2
InChIKeyTWAHUXOLZYIGSR-UHFFFAOYSA-N
MW664.56 g/mol
LogP8.08
Rot. Bonds7

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

2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone (PubChem CID 19970066) has the molecular formula C32H37Cl2F6N3O and a molecular weight of 664.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-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-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
PubChem CID19970066
Molecular FormulaC32H37Cl2F6N3O
Molecular Weight664.56 g/mol
Exact Mass663.22
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(CCN2CCC(N3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C32H37Cl2F6N3O/c33-27-5-4-23(20-28(27)34)30(8-14-41-12-6-26(7-13-41)42-10-2-1-3-11-42)9-15-43(21-30)29(44)18-22-16-24(31(35,36)37)19-25(17-22)32(38,39)40/h4-5,16-17,19-20,26H,1-3,6-15,18,21H2
InChIKeyTWAHUXOLZYIGSR-UHFFFAOYSA-N
XLogP8.08
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.56
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-5-(3,4-Dichloro-phenyl)-1-(4,4-difluoro-cyclohexylmethyl)-5-{2-[3-(4-fluoro-piperidin-1-yl)-azetidin-1-yl]-ethyl}-piperidin-2-one
CID 9959481
2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethyl-4-[4-(2-oxo-pyrrolidin-1-yl)-piperidin-1-yl]-butyramide
CID 25221995
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-oxopiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 44392392
(5S)-5-[2-[3-(4-aminopiperidin-1-yl)azetidin-1-yl]ethyl]-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]piperidin-2-one
CID 44392491
4-(3,4-Dichloro-phenyl)-8-[2-(4-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 21082574
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
CID 21994340
4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethylbutyramide
CID 25222441
1-[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 44389744
N-[(3R,4R)-1-[(1-acetylpiperidin-4-yl)carbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 42611207
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-[4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 44358708
2-(3,4-Dichloro-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392116

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-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-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone (CID 19970066) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-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-dichlorophenyl)-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-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(CCN2CCC(N3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is TWAHUXOLZYIGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2F6N3O/c33-27-5-4-23(20-28(27)34)30(8-14-41-12-6-26(7-13-41)42-10-2-1-3-11-42)9-15-43(21-30)29(44)18-22-16-24(31(35,36)37)19-25(17-22)32(38,39)40/h4-5,16-17,19-20,26H,1-3,6-15,18,21H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 664.56 g/mol, XLogP of 8.08, 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-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 19970066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).