1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one

C19H21ClF3N5O2 — CID 156770388

IUPAC1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)NCC3)c1C(F)(F)F
InChIInChI=1S/C19H21ClF3N5O2/c1-27-18(19(21,22)23)14(25-26-27)10-30-15-5-4-12(20)11-6-7-24-13(17(11)15)9-28-8-2-3-16(28)29/h4-5,13,24H,2-3,6-10H2,1H3/t13-/m1/s1
InChIKeyDSCSGPYZUDZULG-CYBMUJFWSA-N
MW443.86 g/mol
LogP2.88
Rot. Bonds5

About 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one

1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one (PubChem CID 156770388) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one
PubChem CID156770388
Molecular FormulaC19H21ClF3N5O2
Molecular Weight443.86 g/mol
Exact Mass443.13
IUPAC Name1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)NCC3)c1C(F)(F)F
InChIInChI=1S/C19H21ClF3N5O2/c1-27-18(19(21,22)23)14(25-26-27)10-30-15-5-4-12(20)11-6-7-24-13(17(11)15)9-28-8-2-3-16(28)29/h4-5,13,24H,2-3,6-10H2,1H3/t13-/m1/s1
InChIKeyDSCSGPYZUDZULG-CYBMUJFWSA-N
XLogP2.88
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride
CID 156770312
1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927858
1-[[(1S)-2-[(6S)-5-azaspiro[2.4]heptane-6-carbonyl]-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 166793229
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-ethylcyclopentanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927802
cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 156770377
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[3-(dihydroxymethyl)bicyclo[2.2.1]heptane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 170099302
(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
CID 175598663
1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927918
cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 166928694
2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-ethylcyclohexane-1-carboxylic acid
CID 175598451
cis-(1S,2R)-2-[5-chloro-8-[[1-cyclopropyl-5-(difluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 163563246
tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166928084

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one (CID 156770388) is 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one is Cn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)NCC3)c1C(F)(F)F.
What is the InChIKey of 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is DSCSGPYZUDZULG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClF3N5O2/c1-27-18(19(21,22)23)14(25-26-27)10-30-15-5-4-12(20)11-6-7-24-13(17(11)15)9-28-8-2-3-16(28)29/h4-5,13,24H,2-3,6-10H2,1H3/t13-/m1/s1.
What are the key properties of 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one?
1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 443.86 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 156770388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).