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

C27H30F4N4O5 — CID 171091453

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

[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate (PubChem CID 171091453) has the molecular formula C27H30F4N4O5 and a molecular weight of 566.55 g/mol. Its IUPAC name is [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
• PubChem CID: 171091453
• Molecular Formula: C27H30F4N4O5
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.22
• IUPAC Name: [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
• SMILES: CNC(=O)N1C[C@@H](COC(=O)c2ccccc2)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
• InChI: InChI=1S/C27H30F4N4O5/c1-32-25(37)34-14-17(16-39-24(36)18-5-3-2-4-6-18)11-21(15-34)35(20-8-9-20)26(38)33-13-19-7-10-22(12-23(19)28)40-27(29,30)31/h2-7,10,12,17,20-21H,8-9,11,13-16H2,1H3,(H,32,37)(H,33,38)/t17-,21+/m0/s1
• InChIKey: ILLAPCFJJVQKKX-LAUBAEHRSA-N
• XLogP: 4.29
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	4.29
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]methyl benzoate?

The IUPAC name of [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate (CID 171091453) is [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate.

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

The canonical SMILES for [(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate is CNC(=O)N1C[C@@H](COC(=O)c2ccccc2)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]methyl benzoate?

The InChIKey is ILLAPCFJJVQKKX-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H30F4N4O5/c1-32-25(37)34-14-17(16-39-24(36)18-5-3-2-4-6-18)11-21(15-34)35(20-8-9-20)26(38)33-13-19-7-10-22(12-23(19)28)40-27(29,30)31/h2-7,10,12,17,20-21H,8-9,11,13-16H2,1H3,(H,32,37)(H,33,38)/t17-,21+/m0/s1.

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

[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate has a molecular weight of 566.55 g/mol, XLogP of 4.29, 8 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]methyl benzoate is sourced from PubChem (CID 171091453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).