[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

C27H34F3N5O5 — CID 54597072

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 54597072) has the molecular formula C27H34F3N5O5 and a molecular weight of 565.59 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-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-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
• PubChem CID: 54597072
• Molecular Formula: C27H34F3N5O5
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.25
• IUPAC Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
• SMILES: COc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3OC)CC2)ncnc1N1CCc2ccc(OC(F)(F)F)cc2C1
• InChI: InChI=1S/C27H34F3N5O5/c1-37-22-15-39-12-8-21(22)33-19-6-10-34(11-7-19)26(36)23-24(38-2)25(32-16-31-23)35-9-5-17-3-4-20(13-18(17)14-35)40-27(28,29)30/h3-4,13,16,19,21-22,33H,5-12,14-15H2,1-2H3/t21-,22+/m0/s1
• InChIKey: QGMXNOJKIYDYPN-FCHUYYIVSA-N
• XLogP: 2.94
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-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-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 54597072) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-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-methoxy-6-[7-(trifluoromethoxy)-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-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is COc1c(C(=O)N2CCC(N[C@H]3CCOC[C@H]3OC)CC2)ncnc1N1CCc2ccc(OC(F)(F)F)cc2C1.

What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?

The InChIKey is QGMXNOJKIYDYPN-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-37-22-15-39-12-8-21(22)33-19-6-10-34(11-7-19)26(36)23-24(38-2)25(32-16-31-23)35-9-5-17-3-4-20(13-18(17)14-35)40-27(28,29)30/h3-4,13,16,19,21-22,33H,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-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 565.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 54597072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).