tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C39H42F3N3O4S — CID 86705941

About tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 86705941) has the molecular formula C39H42F3N3O4S and a molecular weight of 705.84 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• PubChem CID: 86705941
• Molecular Formula: C39H42F3N3O4S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.28
• IUPAC Name: tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)c3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C39H42F3N3O4S/c1-38(2,3)49-35(46)16-20-50-25-26-9-7-11-29(21-26)37(48)44-33-14-13-31(45-18-5-4-6-19-45)24-32(33)34-23-28(15-17-43-34)36(47)27-10-8-12-30(22-27)39(40,41)42/h7-15,17,21-24,36,47H,4-6,16,18-20,25H2,1-3H3,(H,44,48)
• InChIKey: ZVKHXXPOFSETGZ-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The IUPAC name of tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 86705941) is tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

What is the SMILES notation for tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The canonical SMILES for tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)c3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The InChIKey is ZVKHXXPOFSETGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N3O4S/c1-38(2,3)49-35(46)16-20-50-25-26-9-7-11-29(21-26)37(48)44-33-14-13-31(45-18-5-4-6-19-45)24-32(33)34-23-28(15-17-43-34)36(47)27-10-8-12-30(22-27)39(40,41)42/h7-15,17,21-24,36,47H,4-6,16,18-20,25H2,1-3H3,(H,44,48).

What are the key properties of tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 705.84 g/mol, XLogP of 9.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 86705941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).