1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C18H15ClF6N4O — CID 168888880

IUPAC1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Cl)n1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H15ClF6N4O/c1-2-9-5-10-3-4-29(15(30)18(23,24)25)8-11(10)6-13(9)27-16-26-7-12(14(19)28-16)17(20,21)22/h5-7H,2-4,8H2,1H3,(H,26,27,28)
InChIKeyOMPCUGXFLMQVOO-UHFFFAOYSA-N
MW452.79 g/mol
LogP4.90
Rot. Bonds3

About 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 168888880) has the molecular formula C18H15ClF6N4O and a molecular weight of 452.79 g/mol. Its IUPAC name is 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID168888880
Molecular FormulaC18H15ClF6N4O
Molecular Weight452.79 g/mol
Exact Mass452.08
IUPAC Name1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Cl)n1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H15ClF6N4O/c1-2-9-5-10-3-4-29(15(30)18(23,24)25)8-11(10)6-13(9)27-16-26-7-12(14(19)28-16)17(20,21)22/h5-7H,2-4,8H2,1H3,(H,26,27,28)
InChIKeyOMPCUGXFLMQVOO-UHFFFAOYSA-N
XLogP4.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888895
2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168889623
1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888819
3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane
CID 174189399
5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 168889352
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one
CID 168888537
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
CID 168889884
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 59284585
1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888526
methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate
CID 168889083
1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 146289653

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 168888880) is 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Cl)n1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is OMPCUGXFLMQVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N4O/c1-2-9-5-10-3-4-29(15(30)18(23,24)25)8-11(10)6-13(9)27-16-26-7-12(14(19)28-16)17(20,21)22/h5-7H,2-4,8H2,1H3,(H,26,27,28).
What are the key properties of 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 452.79 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 168888880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).