[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate

C23H30F4N4O5 — CID 171091878

About [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate

[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate (PubChem CID 171091878) has the molecular formula C23H30F4N4O5 and a molecular weight of 518.51 g/mol. Its IUPAC name is [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
• PubChem CID: 171091878
• Molecular Formula: C23H30F4N4O5
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.22
• IUPAC Name: [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
• SMILES: CNC(=O)N1C[C@@H](OC(=O)C(C)C)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
• InChI: InChI=1S/C23H30F4N4O5/c1-13(2)20(32)35-18-8-16(11-30(12-18)21(33)28-3)31(15-5-6-15)22(34)29-10-14-4-7-17(9-19(14)24)36-23(25,26)27/h4,7,9,13,15-16,18H,5-6,8,10-12H2,1-3H3,(H,28,33)(H,29,34)/t16-,18+/m1/s1
• InChIKey: NSQYAVCETYRDLA-AEFFLSMTSA-N
• XLogP: 3.38
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate?

The IUPAC name of [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate (CID 171091878) is [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate?

The canonical SMILES for [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate is CNC(=O)N1C[C@@H](OC(=O)C(C)C)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1.

What is the InChIKey of [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate?

The InChIKey is NSQYAVCETYRDLA-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H30F4N4O5/c1-13(2)20(32)35-18-8-16(11-30(12-18)21(33)28-3)31(15-5-6-15)22(34)29-10-14-4-7-17(9-19(14)24)36-23(25,26)27/h4,7,9,13,15-16,18H,5-6,8,10-12H2,1-3H3,(H,28,33)(H,29,34)/t16-,18+/m1/s1.

What are the key properties of [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate?

[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate has a molecular weight of 518.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate is sourced from PubChem (CID 171091878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).