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

C25H35F3N2O3 — CID 10004828

IUPAC[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(O)C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H35F3N2O3/c1-16(2)24(9-5-21(14-24)29-20-7-11-33-12-8-20)23(32)30-10-6-17-3-4-18(13-19(17)15-30)22(31)25(26,27)28/h3-4,13,16,20-22,29,31H,5-12,14-15H2,1-2H3/t21-,22?,24+/m1/s1
InChIKeySEVMNVVXNWGCIY-FTPWCCPUSA-N
MW468.56 g/mol
LogP4.13
Rot. Bonds5

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

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10004828) has the molecular formula C25H35F3N2O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10004828
Molecular FormulaC25H35F3N2O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(O)C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H35F3N2O3/c1-16(2)24(9-5-21(14-24)29-20-7-11-33-12-8-20)23(32)30-10-6-17-3-4-18(13-19(17)15-30)22(31)25(26,27)28/h3-4,13,16,20-22,29,31H,5-12,14-15H2,1-2H3/t21-,22?,24+/m1/s1
InChIKeySEVMNVVXNWGCIY-FTPWCCPUSA-N
XLogP4.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10004828) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-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-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(C(O)C(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-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is SEVMNVVXNWGCIY-FTPWCCPUSA-N. The full InChI is InChI=1S/C25H35F3N2O3/c1-16(2)24(9-5-21(14-24)29-20-7-11-33-12-8-20)23(32)30-10-6-17-3-4-18(13-19(17)15-30)22(31)25(26,27)28/h3-4,13,16,20-22,29,31H,5-12,14-15H2,1-2H3/t21-,22?,24+/m1/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 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-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10004828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).