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

C39H42F3N3O4S — CID 86705941

IUPACtert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)c3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=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)
InChIKeyZVKHXXPOFSETGZ-UHFFFAOYSA-N
MW705.84 g/mol
LogP9.06
Rot. Bonds11

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 Nametert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID86705941
Molecular FormulaC39H42F3N3O4S
Molecular Weight705.84 g/mol
Exact Mass705.28
IUPAC Nametert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(O)c3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=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)
InChIKeyZVKHXXPOFSETGZ-UHFFFAOYSA-N
XLogP9.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).