1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione

C26H26ClF3N2O3 — CID 21108271

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C26H26ClF3N2O3/c27-22-5-3-17(4-6-22)19-9-12-31(13-10-19)24(34)8-7-23(33)20-2-1-18-11-14-32(16-21(18)15-20)25(35)26(28,29)30/h1-6,15,19H,7-14,16H2
InChIKeyWQXCQBLLBYSEJB-UHFFFAOYSA-N
MW506.95 g/mol
LogP5.16
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione (PubChem CID 21108271) has the molecular formula C26H26ClF3N2O3 and a molecular weight of 506.95 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione
PubChem CID21108271
Molecular FormulaC26H26ClF3N2O3
Molecular Weight506.95 g/mol
Exact Mass506.16
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C26H26ClF3N2O3/c27-22-5-3-17(4-6-22)19-9-12-31(13-10-19)24(34)8-7-23(33)20-2-1-18-11-14-32(16-21(18)15-20)25(35)26(28,29)30/h1-6,15,19H,7-14,16H2
InChIKeyWQXCQBLLBYSEJB-UHFFFAOYSA-N
XLogP5.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
CID 21108281
1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
CID 21108370
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 21108056
4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one
CID 142096955
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
CID 21108236
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 90539805
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331
5-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]pentan-1-one
CID 57153662

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione (CID 21108271) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione?
The InChIKey is WQXCQBLLBYSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O3/c27-22-5-3-17(4-6-22)19-9-12-31(13-10-19)24(34)8-7-23(33)20-2-1-18-11-14-32(16-21(18)15-20)25(35)26(28,29)30/h1-6,15,19H,7-14,16H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione?
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione has a molecular weight of 506.95 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione is sourced from PubChem (CID 21108271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).