tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C38H40F3N3O5S — CID 66586865

IUPACtert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C38H40F3N3O5S/c1-24(2)48-30-12-13-32(44-36(47)27-10-6-9-26(18-27)23-50-17-15-34(45)49-37(3,4)5)31(21-30)33-20-28(14-16-42-33)35(46)43-22-25-8-7-11-29(19-25)38(39,40)41/h6-14,16,18-21,24H,15,17,22-23H2,1-5H3,(H,43,46)(H,44,47)
InChIKeyCJSODIZJJHKRSN-UHFFFAOYSA-N
MW707.82 g/mol
LogP8.70
Rot. Bonds13

About tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586865) has the molecular formula C38H40F3N3O5S and a molecular weight of 707.82 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586865
Molecular FormulaC38H40F3N3O5S
Molecular Weight707.82 g/mol
Exact Mass707.26
IUPAC Nametert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C38H40F3N3O5S/c1-24(2)48-30-12-13-32(44-36(47)27-10-6-9-26(18-27)23-50-17-15-34(45)49-37(3,4)5)31(21-30)33-20-28(14-16-42-33)35(46)43-22-25-8-7-11-29(19-25)38(39,40)41/h6-14,16,18-21,24H,15,17,22-23H2,1-5H3,(H,43,46)(H,44,47)
InChIKeyCJSODIZJJHKRSN-UHFFFAOYSA-N
XLogP8.70
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 58.70
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-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586865) is tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)Oc1ccc(NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is CJSODIZJJHKRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N3O5S/c1-24(2)48-30-12-13-32(44-36(47)27-10-6-9-26(18-27)23-50-17-15-34(45)49-37(3,4)5)31(21-30)33-20-28(14-16-42-33)35(46)43-22-25-8-7-11-29(19-25)38(39,40)41/h6-14,16,18-21,24H,15,17,22-23H2,1-5H3,(H,43,46)(H,44,47).
What are the key properties of tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 707.82 g/mol, XLogP of 8.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).