[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C29H29F3N2O — CID 42863700

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cccc(C(F)(F)F)c3)CC2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C29H29F3N2O/c1-20-9-11-22(12-10-20)27-19-34(28(35)23-7-4-8-26(15-23)29(30,31)32)18-25(27)17-33-14-13-21-5-2-3-6-24(21)16-33/h2-12,15,25,27H,13-14,16-19H2,1H3
InChIKeyVKQXLGFNFHKHDA-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.93
Rot. Bonds4

About [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 42863700) has the molecular formula C29H29F3N2O and a molecular weight of 478.56 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID42863700
Molecular FormulaC29H29F3N2O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C2CN(C(=O)c3cccc(C(F)(F)F)c3)CC2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C29H29F3N2O/c1-20-9-11-22(12-10-20)27-19-34(28(35)23-7-4-8-26(15-23)29(30,31)32)18-25(27)17-33-14-13-21-5-2-3-6-24(21)16-33/h2-12,15,25,27H,13-14,16-19H2,1H3
InChIKeyVKQXLGFNFHKHDA-UHFFFAOYSA-N
XLogP5.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methylphenyl)-[3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 46062704
(3-methylphenyl)-[3-(morpholin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863718
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
CID 42863852
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 42863650
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991784
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991892
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 42863700) is [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1ccc(C2CN(C(=O)c3cccc(C(F)(F)F)c3)CC2CN2CCc3ccccc3C2)cc1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VKQXLGFNFHKHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O/c1-20-9-11-22(12-10-20)27-19-34(28(35)23-7-4-8-26(15-23)29(30,31)32)18-25(27)17-33-14-13-21-5-2-3-6-24(21)16-33/h2-12,15,25,27H,13-14,16-19H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 478.56 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42863700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).