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

C31H41F3N4O6 — CID 58035303

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-methoxy-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]-[2-methoxy-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 58035303) has the molecular formula C31H41F3N4O6 and a molecular weight of 622.69 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-methoxy-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]-[2-methoxy-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
• PubChem CID: 58035303
• Molecular Formula: C31H41F3N4O6
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.30
• IUPAC Name: [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-methoxy-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
• SMILES: COc1nc(CC[C@H]2CCC[C@@H](c3ccc(OC(F)(F)F)cc3)O2)cc(C(=O)N2CCC(N[C@H]3CCOC[C@H]3OC)CC2)n1
• InChI: InChI=1S/C31H41F3N4O6/c1-40-28-19-42-17-14-25(28)35-21-12-15-38(16-13-21)29(39)26-18-22(36-30(37-26)41-2)8-11-23-4-3-5-27(43-23)20-6-9-24(10-7-20)44-31(32,33)34/h6-7,9-10,18,21,23,25,27-28,35H,3-5,8,11-17,19H2,1-2H3/t23-,25+,27+,28-/m1/s1
• InChIKey: VOLGRRXCQUUZDF-CJLVWDJLSA-N
• XLogP: 4.62
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	4.62
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]-[2-methoxy-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]-[2-methoxy-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (CID 58035303) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-methoxy-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]-[2-methoxy-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]-[2-methoxy-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is COc1nc(CC[C@H]2CCC[C@@H](c3ccc(OC(F)(F)F)cc3)O2)cc(C(=O)N2CCC(N[C@H]3CCOC[C@H]3OC)CC2)n1.

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

The InChIKey is VOLGRRXCQUUZDF-CJLVWDJLSA-N. The full InChI is InChI=1S/C31H41F3N4O6/c1-40-28-19-42-17-14-25(28)35-21-12-15-38(16-13-21)29(39)26-18-22(36-30(37-26)41-2)8-11-23-4-3-5-27(43-23)20-6-9-24(10-7-20)44-31(32,33)34/h6-7,9-10,18,21,23,25,27-28,35H,3-5,8,11-17,19H2,1-2H3/t23-,25+,27+,28-/m1/s1.

What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-methoxy-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]-[2-methoxy-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 622.69 g/mol, XLogP of 4.62, 10 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]-[2-methoxy-6-[2-[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).