[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

C28H33F6N5O3 — CID 71718930

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 71718930) has the molecular formula C28H33F6N5O3 and a molecular weight of 601.59 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
• PubChem CID: 71718930
• Molecular Formula: C28H33F6N5O3
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.25
• IUPAC Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
• SMILES: CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1
• InChI: InChI=1S/C28H33F6N5O3/c1-16-23(25(40)38-10-6-20(7-11-38)35-21-8-12-42-15-22(21)41-2)36-26(28(32,33)34)37-24(16)39-9-5-17-13-19(27(29,30)31)4-3-18(17)14-39/h3-4,13,20-22,35H,5-12,14-15H2,1-2H3/t21-,22+/m0/s1
• InChIKey: HKIFMAJLMSGIOP-FCHUYYIVSA-N
• XLogP: 4.38
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?

The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 71718930) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.

What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?

The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1.

What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?

The InChIKey is HKIFMAJLMSGIOP-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H33F6N5O3/c1-16-23(25(40)38-10-6-20(7-11-38)35-21-8-12-42-15-22(21)41-2)36-26(28(32,33)34)37-24(16)39-9-5-17-13-19(27(29,30)31)4-3-18(17)14-39/h3-4,13,20-22,35H,5-12,14-15H2,1-2H3/t21-,22+/m0/s1.

What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 601.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 71718930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).