[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

C31H41F3N4O5 — CID 58035182

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 58035182) has the molecular formula C31H41F3N4O5 and a molecular weight of 606.69 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
• PubChem CID: 58035182
• Molecular Formula: C31H41F3N4O5
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.30
• IUPAC Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
• SMILES: CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CC[C@H]3CCC[C@@H](c4ccc(OC(F)(F)F)cc4)O3)c2C)CC1
• InChI: InChI=1S/C31H41F3N4O5/c1-20-25(11-10-23-4-3-5-27(42-23)21-6-8-24(9-7-21)43-31(32,33)34)35-19-36-29(20)30(39)38-15-12-22(13-16-38)37-26-14-17-41-18-28(26)40-2/h6-9,19,22-23,26-28,37H,3-5,10-18H2,1-2H3/t23-,26+,27+,28-/m1/s1
• InChIKey: FCUGQKYUYZUSJM-HBMTYJCASA-N
• XLogP: 4.92
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?

The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (CID 58035182) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.

What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?

The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CC[C@H]3CCC[C@@H](c4ccc(OC(F)(F)F)cc4)O3)c2C)CC1.

What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?

The InChIKey is FCUGQKYUYZUSJM-HBMTYJCASA-N. The full InChI is InChI=1S/C31H41F3N4O5/c1-20-25(11-10-23-4-3-5-27(42-23)21-6-8-24(9-7-21)43-31(32,33)34)35-19-36-29(20)30(39)38-15-12-22(13-16-38)37-26-14-17-41-18-28(26)40-2/h6-9,19,22-23,26-28,37H,3-5,10-18H2,1-2H3/t23-,26+,27+,28-/m1/s1.

What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 606.69 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).