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

C16H10Cl2F6N4O — CID 168888895

IUPAC1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(Cl)cc2C1)C(F)(F)F
InChIInChI=1S/C16H10Cl2F6N4O/c17-10-3-8-6-28(13(29)16(22,23)24)2-1-7(8)4-11(10)26-14-25-5-9(12(18)27-14)15(19,20)21/h3-5H,1-2,6H2,(H,25,26,27)
InChIKeyIOUCOUCXIDPYIH-UHFFFAOYSA-N
MW459.18 g/mol
LogP4.99
Rot. Bonds2

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

1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 168888895) has the molecular formula C16H10Cl2F6N4O and a molecular weight of 459.18 g/mol. Its IUPAC name is 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID168888895
Molecular FormulaC16H10Cl2F6N4O
Molecular Weight459.18 g/mol
Exact Mass458.01
IUPAC Name1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(Cl)cc2C1)C(F)(F)F
InChIInChI=1S/C16H10Cl2F6N4O/c17-10-3-8-6-28(13(29)16(22,23)24)2-1-7(8)4-11(10)26-14-25-5-9(12(18)27-14)15(19,20)21/h3-5H,1-2,6H2,(H,25,26,27)
InChIKeyIOUCOUCXIDPYIH-UHFFFAOYSA-N
XLogP4.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 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) is 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(Cl)cc2C1)C(F)(F)F.
What is the InChIKey of 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is IOUCOUCXIDPYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F6N4O/c17-10-3-8-6-28(13(29)16(22,23)24)2-1-7(8)4-11(10)26-14-25-5-9(12(18)27-14)15(19,20)21/h3-5H,1-2,6H2,(H,25,26,27).
What are the key properties of 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 459.18 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 168888895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).