[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate

C30H27F10N3O6 — CID 122576472

About [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 122576472) has the molecular formula C30H27F10N3O6 and a molecular weight of 715.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate
• PubChem CID: 122576472
• Molecular Formula: C30H27F10N3O6
• Molecular Weight: 715.54 g/mol
• Exact Mass: 715.17
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3cc(C(F)(F)C(F)(F)C(F)(F)F)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C30H27F10N3O6/c1-14-21(45-2)22(46-3)23(47-4)25(48-14)49-26(44)41-18-11-7-15(8-12-18)19-13-20(27(31,32)29(36,37)30(38,39)40)43-24(42-19)16-5-9-17(10-6-16)28(33,34)35/h5-14,21-23,25H,1-4H3,(H,41,44)/t14-,21-,22+,23+,25-/m0/s1
• InChIKey: WUBSYHKAHJJAHG-QBKOPDGJSA-N
• XLogP: 7.46
• TPSA: 101.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.54
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate (CID 122576472) is [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3cc(C(F)(F)C(F)(F)C(F)(F)F)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)[C@@H]1OC.

What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate?

The InChIKey is WUBSYHKAHJJAHG-QBKOPDGJSA-N. The full InChI is InChI=1S/C30H27F10N3O6/c1-14-21(45-2)22(46-3)23(47-4)25(48-14)49-26(44)41-18-11-7-15(8-12-18)19-13-20(27(31,32)29(36,37)30(38,39)40)43-24(42-19)16-5-9-17(10-6-16)28(33,34)35/h5-14,21-23,25H,1-4H3,(H,41,44)/t14-,21-,22+,23+,25-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate?

[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 715.54 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 122576472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).