[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate

C27H30F6N2O6 — CID 58629599

IUPAC[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@]1(C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)CCC(N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C27H30F6N2O6/c1-15(41-16(2)36)25(8-5-20(12-25)35(24(39)27(31,32)33)19-6-9-40-10-7-19)23(38)34-13-17-11-18(26(28,29)30)3-4-21(17)22(37)14-34/h3-4,11,15,19-20H,5-10,12-14H2,1-2H3/t15-,20?,25+/m1/s1
InChIKeyYIEXYETUASLWRN-MNBQOHBOSA-N
MW592.53 g/mol
LogP4.29
Rot. Bonds5

About [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate

[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate (PubChem CID 58629599) has the molecular formula C27H30F6N2O6 and a molecular weight of 592.53 g/mol. Its IUPAC name is [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate
PubChem CID58629599
Molecular FormulaC27H30F6N2O6
Molecular Weight592.53 g/mol
Exact Mass592.20
IUPAC Name[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@]1(C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)CCC(N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C27H30F6N2O6/c1-15(41-16(2)36)25(8-5-20(12-25)35(24(39)27(31,32)33)19-6-9-40-10-7-19)23(38)34-13-17-11-18(26(28,29)30)3-4-21(17)22(37)14-34/h3-4,11,15,19-20H,5-10,12-14H2,1-2H3/t15-,20?,25+/m1/s1
InChIKeyYIEXYETUASLWRN-MNBQOHBOSA-N
XLogP4.29
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate with MolForge

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Related Compounds

2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 58629619
2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 162580386
2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 142827000
[1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone
CID 10074858
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
2,2,2-trifluoro-N-[(1R,3S)-3-[hydroxy-[6-(trifluoromethyl)-1,3,10-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-10-yl]methyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 162599360
2,2,2-trifluoro-N-[(1R)-3-(hydroxymethyl)-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 142892511
[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71069535
N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
CID 89043689
2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide
CID 91138294
1-[(4R)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one;1-[(4S)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one
CID 159319266
benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate
CID 147544224

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate?
The IUPAC name of [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate (CID 58629599) is [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate.
What is the SMILES notation for [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate?
The canonical SMILES for [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate is CC(=O)O[C@H](C)[C@]1(C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)CCC(N(C(=O)C(F)(F)F)C2CCOCC2)C1.
What is the InChIKey of [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate?
The InChIKey is YIEXYETUASLWRN-MNBQOHBOSA-N. The full InChI is InChI=1S/C27H30F6N2O6/c1-15(41-16(2)36)25(8-5-20(12-25)35(24(39)27(31,32)33)19-6-9-40-10-7-19)23(38)34-13-17-11-18(26(28,29)30)3-4-21(17)22(37)14-34/h3-4,11,15,19-20H,5-10,12-14H2,1-2H3/t15-,20?,25+/m1/s1.
What are the key properties of [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate?
[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate has a molecular weight of 592.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate is sourced from PubChem (CID 58629599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).