[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone

C32H38F4N2O3 — CID 134384213

IUPAC[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone
SMILESCc1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@@](C)(O)C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C32H38F4N2O3/c1-20-15-22(3-8-28(20)33)21-10-13-37(14-11-21)26-9-12-31(41-18-26,24-4-5-24)29(39)38-17-23-16-25(32(34,35)36)6-7-27(23)30(2,40)19-38/h3,6-8,15-16,21,24,26,40H,4-5,9-14,17-19H2,1-2H3/t26-,30+,31+/m1/s1
InChIKeyICYKHCNSUDKVNS-JZRGNDHQSA-N
MW574.66 g/mol
LogP5.91
Rot. Bonds4

About [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone

[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone (PubChem CID 134384213) has the molecular formula C32H38F4N2O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone
PubChem CID134384213
Molecular FormulaC32H38F4N2O3
Molecular Weight574.66 g/mol
Exact Mass574.28
IUPAC Name[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone
SMILESCc1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@@](C)(O)C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C32H38F4N2O3/c1-20-15-22(3-8-28(20)33)21-10-13-37(14-11-21)26-9-12-31(41-18-26,24-4-5-24)29(39)38-17-23-16-25(32(34,35)36)6-7-27(23)30(2,40)19-38/h3,6-8,15-16,21,24,26,40H,4-5,9-14,17-19H2,1-2H3/t26-,30+,31+/m1/s1
InChIKeyICYKHCNSUDKVNS-JZRGNDHQSA-N
XLogP5.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone?
The IUPAC name of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone (CID 134384213) is [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone.
What is the SMILES notation for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone?
The canonical SMILES for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone is Cc1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@@](C)(O)C4)(C4CC4)OC3)CC2)ccc1F.
What is the InChIKey of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone?
The InChIKey is ICYKHCNSUDKVNS-JZRGNDHQSA-N. The full InChI is InChI=1S/C32H38F4N2O3/c1-20-15-22(3-8-28(20)33)21-10-13-37(14-11-21)26-9-12-31(41-18-26,24-4-5-24)29(39)38-17-23-16-25(32(34,35)36)6-7-27(23)30(2,40)19-38/h3,6-8,15-16,21,24,26,40H,4-5,9-14,17-19H2,1-2H3/t26-,30+,31+/m1/s1.
What are the key properties of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone?
[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone has a molecular weight of 574.66 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone is sourced from PubChem (CID 134384213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).