2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one

C25H33F3N2O4 — CID 142827000

IUPAC2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
SMILESCO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C25H33F3N2O4/c1-15(2)24(8-6-18(11-24)29-20-7-9-34-14-22(20)33-3)23(32)30-12-16-10-17(25(26,27)28)4-5-19(16)21(31)13-30/h4-5,10,15,18,20,22,29H,6-9,11-14H2,1-3H3/t18-,20-,22+,24+/m1/s1
InChIKeyNWBTUXVSCCASGD-NROSNUSPSA-N
MW482.54 g/mol
LogP3.82
Rot. Bonds5

About 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one

2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one (PubChem CID 142827000) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
PubChem CID142827000
Molecular FormulaC25H33F3N2O4
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
SMILESCO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C25H33F3N2O4/c1-15(2)24(8-6-18(11-24)29-20-7-9-34-14-22(20)33-3)23(32)30-12-16-10-17(25(26,27)28)4-5-19(16)21(31)13-30/h4-5,10,15,18,20,22,29H,6-9,11-14H2,1-3H3/t18-,20-,22+,24+/m1/s1
InChIKeyNWBTUXVSCCASGD-NROSNUSPSA-N
XLogP3.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one (CID 142827000) is 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one is CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)(C(C)C)C1.
What is the InChIKey of 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
The InChIKey is NWBTUXVSCCASGD-NROSNUSPSA-N. The full InChI is InChI=1S/C25H33F3N2O4/c1-15(2)24(8-6-18(11-24)29-20-7-9-34-14-22(20)33-3)23(32)30-12-16-10-17(25(26,27)28)4-5-19(16)21(31)13-30/h4-5,10,15,18,20,22,29H,6-9,11-14H2,1-3H3/t18-,20-,22+,24+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one has a molecular weight of 482.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 142827000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).