[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate

C28H31F3N4O8 — CID 163211324

About [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate (PubChem CID 163211324) has the molecular formula C28H31F3N4O8 and a molecular weight of 608.57 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate
• PubChem CID: 163211324
• Molecular Formula: C28H31F3N4O8
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.21
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-n3cc(NC(=O)c4ccc(OC(F)(F)F)cc4)c(C)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C28H31F3N4O8/c1-15-21(33-25(36)17-6-12-20(13-7-17)43-28(29,30)31)14-35(34-15)19-10-8-18(9-11-19)32-27(37)42-26-24(40-5)23(39-4)22(38-3)16(2)41-26/h6-14,16,22-24,26H,1-5H3,(H,32,37)(H,33,36)/t16-,22-,23+,24+,26-/m0/s1
• InChIKey: FRZREJROFNETHU-JVYKHFTMSA-N
• XLogP: 4.67
• TPSA: 131.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate (CID 163211324) is [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-n3cc(NC(=O)c4ccc(OC(F)(F)F)cc4)c(C)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-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate?

The InChIKey is FRZREJROFNETHU-JVYKHFTMSA-N. The full InChI is InChI=1S/C28H31F3N4O8/c1-15-21(33-25(36)17-6-12-20(13-7-17)43-28(29,30)31)14-35(34-15)19-10-8-18(9-11-19)32-27(37)42-26-24(40-5)23(39-4)22(38-3)16(2)41-26/h6-14,16,22-24,26H,1-5H3,(H,32,37)(H,33,36)/t16-,22-,23+,24+,26-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate?

[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate has a molecular weight of 608.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 163211324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).