N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide

C37H39ClF3N7O8 — CID 87061107

About N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide (PubChem CID 87061107) has the molecular formula C37H39ClF3N7O8 and a molecular weight of 802.21 g/mol. Its IUPAC name is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide
• PubChem CID: 87061107
• Molecular Formula: C37H39ClF3N7O8
• Molecular Weight: 802.21 g/mol
• Exact Mass: 801.25
• IUPAC Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide
• SMILES: O=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cn2cc(CO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)nn2)c1
• InChI: InChI=1S/C37H39ClF3N7O8/c38-28-9-7-21(14-27(28)37(39,40)41)16-42-45-35(54)26-15-25(47-11-2-1-3-12-47)8-10-29(26)43-34(53)23-6-4-5-22(13-23)17-48-18-24(44-46-48)20-55-36-33(52)32(51)31(50)30(19-49)56-36/h4-10,13-16,18,30-33,36,49-52H,1-3,11-12,17,19-20H2,(H,43,53)(H,45,54)/b42-16+/t30?,31-,32?,33-,36+/m0/s1
• InChIKey: DWGTZTWUYXCKHV-YXDXVFQNSA-N
• XLogP: 3.32
• TPSA: 203.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.21
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide?

The IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide (CID 87061107) is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide.

What is the SMILES notation for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide?

The canonical SMILES for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide is O=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cn2cc(CO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)nn2)c1.

What is the InChIKey of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide?

The InChIKey is DWGTZTWUYXCKHV-YXDXVFQNSA-N. The full InChI is InChI=1S/C37H39ClF3N7O8/c38-28-9-7-21(14-27(28)37(39,40)41)16-42-45-35(54)26-15-25(47-11-2-1-3-12-47)8-10-29(26)43-34(53)23-6-4-5-22(13-23)17-48-18-24(44-46-48)20-55-36-33(52)32(51)31(50)30(19-49)56-36/h4-10,13-16,18,30-33,36,49-52H,1-3,11-12,17,19-20H2,(H,43,53)(H,45,54)/b42-16+/t30?,31-,32?,33-,36+/m0/s1.

What are the key properties of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide?

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide has a molecular weight of 802.21 g/mol, XLogP of 3.32, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 87061107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).