[4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H31F3N2O3 — CID 11751038

IUPAC[4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC(NC2CCOCC2)CO1
InChIInChI=1S/C23H31F3N2O3/c1-15(2)22(12-20(14-31-22)27-19-6-9-30-10-7-19)21(29)28-8-5-16-3-4-18(23(24,25)26)11-17(16)13-28/h3-4,11,15,19-20,27H,5-10,12-14H2,1-2H3
InChIKeyZFWPOQVVMYESCI-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.54
Rot. Bonds4

About [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 11751038) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID11751038
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name[4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC(NC2CCOCC2)CO1
InChIInChI=1S/C23H31F3N2O3/c1-15(2)22(12-20(14-31-22)27-19-6-9-30-10-7-19)21(29)28-8-5-16-3-4-18(23(24,25)26)11-17(16)13-28/h3-4,11,15,19-20,27H,5-10,12-14H2,1-2H3
InChIKeyZFWPOQVVMYESCI-UHFFFAOYSA-N
XLogP3.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 11751038) is [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC(NC2CCOCC2)CO1.
What is the InChIKey of [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZFWPOQVVMYESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-15(2)22(12-20(14-31-22)27-19-6-9-30-10-7-19)21(29)28-8-5-16-3-4-18(23(24,25)26)11-17(16)13-28/h3-4,11,15,19-20,27H,5-10,12-14H2,1-2H3.
What are the key properties of [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 440.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 11751038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).