[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H33F3N2O2 — CID 10003252

IUPAC[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C1(C(=O)N2CCc3cccc(C(F)(F)F)c3C2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C24H33F3N2O2/c1-16(2)23(10-6-19(14-23)28-18-8-12-31-13-9-18)22(30)29-11-7-17-4-3-5-21(20(17)15-29)24(25,26)27/h3-5,16,18-19,28H,6-15H2,1-2H3
InChIKeyXQGYUIKUXFOOBZ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.55
Rot. Bonds4

About [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10003252) has the molecular formula C24H33F3N2O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10003252
Molecular FormulaC24H33F3N2O2
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C1(C(=O)N2CCc3cccc(C(F)(F)F)c3C2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C24H33F3N2O2/c1-16(2)23(10-6-19(14-23)28-18-8-12-31-13-9-18)22(30)29-11-7-17-4-3-5-21(20(17)15-29)24(25,26)27/h3-5,16,18-19,28H,6-15H2,1-2H3
InChIKeyXQGYUIKUXFOOBZ-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10003252) is [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)C1(C(=O)N2CCc3cccc(C(F)(F)F)c3C2)CCC(NC2CCOCC2)C1.
What is the InChIKey of [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is XQGYUIKUXFOOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O2/c1-16(2)23(10-6-19(14-23)28-18-8-12-31-13-9-18)22(30)29-11-7-17-4-3-5-21(20(17)15-29)24(25,26)27/h3-5,16,18-19,28H,6-15H2,1-2H3.
What are the key properties of [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 438.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10003252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).