[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H33F3N2O2 — CID 10071839

IUPAC[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H33F3N2O2/c1-16(2)23(9-5-21(14-23)28-20-7-11-31-12-8-20)22(30)29-10-6-17-13-19(24(25,26)27)4-3-18(17)15-29/h3-4,13,16,20-21,28H,5-12,14-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyFSIXLCZWBPGAKH-GGAORHGYSA-N
MW438.53 g/mol
LogP4.55
Rot. Bonds4

About [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10071839) has the molecular formula C24H33F3N2O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10071839
Molecular FormulaC24H33F3N2O2
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H33F3N2O2/c1-16(2)23(9-5-21(14-23)28-20-7-11-31-12-8-20)22(30)29-10-6-17-13-19(24(25,26)27)4-3-18(17)15-29/h3-4,13,16,20-21,28H,5-12,14-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyFSIXLCZWBPGAKH-GGAORHGYSA-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 [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10071839) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is FSIXLCZWBPGAKH-GGAORHGYSA-N. The full InChI is InChI=1S/C24H33F3N2O2/c1-16(2)23(9-5-21(14-23)28-20-7-11-31-12-8-20)22(30)29-10-6-17-13-19(24(25,26)27)4-3-18(17)15-29/h3-4,13,16,20-21,28H,5-12,14-15H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(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 [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10071839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).