3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C36H34F3N3O6S — CID 66588040

IUPAC3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C36H34F3N3O6S/c37-36(38,39)27-6-2-3-23(18-27)21-41-34(45)26-9-13-40-32(19-26)30-20-29(48-28-10-14-47-15-11-28)7-8-31(30)42-35(46)25-5-1-4-24(17-25)22-49-16-12-33(43)44/h1-9,13,17-20,28H,10-12,14-16,21-22H2,(H,41,45)(H,42,46)(H,43,44)
InChIKeyBUTMSEPKTPXIQB-UHFFFAOYSA-N
MW693.74 g/mol
LogP7.22
Rot. Bonds13

About 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588040) has the molecular formula C36H34F3N3O6S and a molecular weight of 693.74 g/mol. Its IUPAC name is 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66588040
Molecular FormulaC36H34F3N3O6S
Molecular Weight693.74 g/mol
Exact Mass693.21
IUPAC Name3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C36H34F3N3O6S/c37-36(38,39)27-6-2-3-23(18-27)21-41-34(45)26-9-13-40-32(19-26)30-20-29(48-28-10-14-47-15-11-28)7-8-31(30)42-35(46)25-5-1-4-24(17-25)22-49-16-12-33(43)44/h1-9,13,17-20,28H,10-12,14-16,21-22H2,(H,41,45)(H,42,46)(H,43,44)
InChIKeyBUTMSEPKTPXIQB-UHFFFAOYSA-N
XLogP7.22
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.74
LogP ≤ 57.22
H-Bond Donors ≤ 53
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 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588040) is 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is BUTMSEPKTPXIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O6S/c37-36(38,39)27-6-2-3-23(18-27)21-41-34(45)26-9-13-40-32(19-26)30-20-29(48-28-10-14-47-15-11-28)7-8-31(30)42-35(46)25-5-1-4-24(17-25)22-49-16-12-33(43)44/h1-9,13,17-20,28H,10-12,14-16,21-22H2,(H,41,45)(H,42,46)(H,43,44).
What are the key properties of 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 693.74 g/mol, XLogP of 7.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).