(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H20F3N3O — CID 59536408

IUPAC(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3N3O/c27-26(28,29)21-10-6-19(7-11-21)24-23-5-2-1-4-18(23)14-17-31(24)25(33)20-8-12-22(13-9-20)32-16-3-15-30-32/h1-13,15-16,24H,14,17H2/t24-/m1/s1
InChIKeyFMQISNGCTRFEIH-XMMPIXPASA-N
MW447.46 g/mol
LogP5.68
Rot. Bonds3

About (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 59536408) has the molecular formula C26H20F3N3O and a molecular weight of 447.46 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID59536408
Molecular FormulaC26H20F3N3O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC Name(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3N3O/c27-26(28,29)21-10-6-19(7-11-21)24-23-5-2-1-4-18(23)14-17-31(24)25(33)20-8-12-22(13-9-20)32-16-3-15-30-32/h1-13,15-16,24H,14,17H2/t24-/m1/s1
InChIKeyFMQISNGCTRFEIH-XMMPIXPASA-N
XLogP5.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 59536408) is (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ccc(-n2cccn2)cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is FMQISNGCTRFEIH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20F3N3O/c27-26(28,29)21-10-6-19(7-11-21)24-23-5-2-1-4-18(23)14-17-31(24)25(33)20-8-12-22(13-9-20)32-16-3-15-30-32/h1-13,15-16,24H,14,17H2/t24-/m1/s1.
What are the key properties of (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 447.46 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 59536408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).