2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H25F3N2O3 — CID 58858177

IUPAC2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C
InChIInChI=1S/C22H25F3N2O3/c1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25/h5-8,11,13,20H,9-10,12H2,1-4H3/t20-/m0/s1
InChIKeyDERMZMFKOJTDLB-FQEVSTJZSA-N
MW422.45 g/mol
LogP4.62
Rot. Bonds5

About 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 58858177) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID58858177
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C
InChIInChI=1S/C22H25F3N2O3/c1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25/h5-8,11,13,20H,9-10,12H2,1-4H3/t20-/m0/s1
InChIKeyDERMZMFKOJTDLB-FQEVSTJZSA-N
XLogP4.62
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 58858177) is 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is DERMZMFKOJTDLB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25/h5-8,11,13,20H,9-10,12H2,1-4H3/t20-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 422.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 58858177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).