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

C40H42F3N3O6S — CID 66586781

IUPACtert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H42F3N3O6S/c1-39(2,3)52-36(47)15-19-53-25-27-7-4-8-28(20-27)38(49)46-34-11-10-32(51-31-13-17-50-18-14-31)23-33(34)35-22-29(12-16-44-35)37(48)45-24-26-6-5-9-30(21-26)40(41,42)43/h4-12,16,20-23,31H,13-15,17-19,24-25H2,1-3H3,(H,45,48)(H,46,49)
InChIKeyNZKXUGSJZMKFQM-UHFFFAOYSA-N
MW749.85 g/mol
LogP8.47
Rot. Bonds13

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

tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586781) has the molecular formula C40H42F3N3O6S and a molecular weight of 749.85 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586781
Molecular FormulaC40H42F3N3O6S
Molecular Weight749.85 g/mol
Exact Mass749.27
IUPAC Nametert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H42F3N3O6S/c1-39(2,3)52-36(47)15-19-53-25-27-7-4-8-28(20-27)38(49)46-34-11-10-32(51-31-13-17-50-18-14-31)23-33(34)35-22-29(12-16-44-35)37(48)45-24-26-6-5-9-30(21-26)40(41,42)43/h4-12,16,20-23,31H,13-15,17-19,24-25H2,1-3H3,(H,45,48)(H,46,49)
InChIKeyNZKXUGSJZMKFQM-UHFFFAOYSA-N
XLogP8.47
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586781) is tert-butyl 3-[[3-[[4-(oxan-4-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-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is NZKXUGSJZMKFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N3O6S/c1-39(2,3)52-36(47)15-19-53-25-27-7-4-8-28(20-27)38(49)46-34-11-10-32(51-31-13-17-50-18-14-31)23-33(34)35-22-29(12-16-44-35)37(48)45-24-26-6-5-9-30(21-26)40(41,42)43/h4-12,16,20-23,31H,13-15,17-19,24-25H2,1-3H3,(H,45,48)(H,46,49).
What are the key properties of tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 749.85 g/mol, XLogP of 8.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).