3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane

C30H34F2N2O — CID 143954096

IUPAC3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane
SMILESC#Cc1ccc(-c2cc(Nc3cccc4c3CCN(CC(F)(F)CO)C4)ccc2C)cc1.CCC
InChIInChI=1S/C27H26F2N2O.C3H8/c1-3-20-8-10-21(11-9-20)25-15-23(12-7-19(25)2)30-26-6-4-5-22-16-31(14-13-24(22)26)17-27(28,29)18-32;1-3-2/h1,4-12,15,30,32H,13-14,16-18H2,2H3;3H2,1-2H3
InChIKeyRUMCBFCFSKRAGO-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.79
Rot. Bonds6

About 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane

3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane (PubChem CID 143954096) has the molecular formula C30H34F2N2O and a molecular weight of 476.61 g/mol. Its IUPAC name is 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane.

Molecular Properties

Compound Name3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane
PubChem CID143954096
Molecular FormulaC30H34F2N2O
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane
SMILESC#Cc1ccc(-c2cc(Nc3cccc4c3CCN(CC(F)(F)CO)C4)ccc2C)cc1.CCC
InChIInChI=1S/C27H26F2N2O.C3H8/c1-3-20-8-10-21(11-9-20)25-15-23(12-7-19(25)2)30-26-6-4-5-22-16-31(14-13-24(22)26)17-27(28,29)18-32;1-3-2/h1,4-12,15,30,32H,13-14,16-18H2,2H3;3H2,1-2H3
InChIKeyRUMCBFCFSKRAGO-UHFFFAOYSA-N
XLogP6.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane?
The IUPAC name of 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane (CID 143954096) is 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane.
What is the SMILES notation for 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane?
The canonical SMILES for 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane is C#Cc1ccc(-c2cc(Nc3cccc4c3CCN(CC(F)(F)CO)C4)ccc2C)cc1.CCC.
What is the InChIKey of 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane?
The InChIKey is RUMCBFCFSKRAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O.C3H8/c1-3-20-8-10-21(11-9-20)25-15-23(12-7-19(25)2)30-26-6-4-5-22-16-31(14-13-24(22)26)17-27(28,29)18-32;1-3-2/h1,4-12,15,30,32H,13-14,16-18H2,2H3;3H2,1-2H3.
What are the key properties of 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane?
3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane has a molecular weight of 476.61 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(4-ethynylphenyl)-4-methylanilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol;propane is sourced from PubChem (CID 143954096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).