[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H33F3N2O3 — CID 10253438

IUPAC[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H33F3N2O3/c1-16(2)23(9-5-20(14-23)28-19-7-11-31-12-8-19)22(30)29-10-6-17-3-4-21(13-18(17)15-29)32-24(25,26)27/h3-4,13,16,19-20,28H,5-12,14-15H2,1-2H3/t20-,23+/m1/s1
InChIKeyWGVRPHVPXYZOES-OFNKIYASSA-N
MW454.53 g/mol
LogP4.43
Rot. Bonds5

About [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10253438) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10253438
Molecular FormulaC24H33F3N2O3
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H33F3N2O3/c1-16(2)23(9-5-20(14-23)28-19-7-11-31-12-8-19)22(30)29-10-6-17-3-4-21(13-18(17)15-29)32-24(25,26)27/h3-4,13,16,19-20,28H,5-12,14-15H2,1-2H3/t20-,23+/m1/s1
InChIKeyWGVRPHVPXYZOES-OFNKIYASSA-N
XLogP4.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10253438) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is WGVRPHVPXYZOES-OFNKIYASSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-16(2)23(9-5-20(14-23)28-19-7-11-31-12-8-19)22(30)29-10-6-17-3-4-21(13-18(17)15-29)32-24(25,26)27/h3-4,13,16,19-20,28H,5-12,14-15H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 454.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10253438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).