[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H35F3N2O3 — CID 58784550

IUPAC[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C25H35F3N2O3/c1-16(2)24(9-6-20(13-24)29-21-8-11-33-15-22(21)32-3)23(31)30-10-7-17-4-5-19(25(26,27)28)12-18(17)14-30/h4-5,12,16,20-22,29H,6-11,13-15H2,1-3H3/t20-,21?,22?,24+/m1/s1
InChIKeyJVLMJSNYOHRNAH-BSYXDCGDSA-N
MW468.56 g/mol
LogP4.18
Rot. Bonds5

About [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 58784550) has the molecular formula C25H35F3N2O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID58784550
Molecular FormulaC25H35F3N2O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C25H35F3N2O3/c1-16(2)24(9-6-20(13-24)29-21-8-11-33-15-22(21)32-3)23(31)30-10-7-17-4-5-19(25(26,27)28)12-18(17)14-30/h4-5,12,16,20-22,29H,6-11,13-15H2,1-3H3/t20-,21?,22?,24+/m1/s1
InChIKeyJVLMJSNYOHRNAH-BSYXDCGDSA-N
XLogP4.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-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-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 58784550) is [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is JVLMJSNYOHRNAH-BSYXDCGDSA-N. The full InChI is InChI=1S/C25H35F3N2O3/c1-16(2)24(9-6-20(13-24)29-21-8-11-33-15-22(21)32-3)23(31)30-10-7-17-4-5-19(25(26,27)28)12-18(17)14-30/h4-5,12,16,20-22,29H,6-11,13-15H2,1-3H3/t20-,21?,22?,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 58784550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).