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

C35H34F3N3O5S — CID 66588046

IUPAC3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)COc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C35H34F3N3O5S/c1-22(2)20-46-28-9-10-30(41-34(45)25-7-3-6-24(15-25)21-47-14-12-32(42)43)29(18-28)31-17-26(11-13-39-31)33(44)40-19-23-5-4-8-27(16-23)35(36,37)38/h3-11,13,15-18,22H,12,14,19-21H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)
InChIKeyHPZKLSBZJJCRAG-UHFFFAOYSA-N
MW665.73 g/mol
LogP7.69
Rot. Bonds14

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

3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588046) has the molecular formula C35H34F3N3O5S and a molecular weight of 665.73 g/mol. Its IUPAC name is 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66588046
Molecular FormulaC35H34F3N3O5S
Molecular Weight665.73 g/mol
Exact Mass665.22
IUPAC Name3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)COc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C35H34F3N3O5S/c1-22(2)20-46-28-9-10-30(41-34(45)25-7-3-6-24(15-25)21-47-14-12-32(42)43)29(18-28)31-17-26(11-13-39-31)33(44)40-19-23-5-4-8-27(16-23)35(36,37)38/h3-11,13,15-18,22H,12,14,19-21H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)
InChIKeyHPZKLSBZJJCRAG-UHFFFAOYSA-N
XLogP7.69
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588046) is 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is CC(C)COc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is HPZKLSBZJJCRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N3O5S/c1-22(2)20-46-28-9-10-30(41-34(45)25-7-3-6-24(15-25)21-47-14-12-32(42)43)29(18-28)31-17-26(11-13-39-31)33(44)40-19-23-5-4-8-27(16-23)35(36,37)38/h3-11,13,15-18,22H,12,14,19-21H2,1-2H3,(H,40,44)(H,41,45)(H,42,43).
What are the key properties of 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 665.73 g/mol, XLogP of 7.69, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(2-methylpropoxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).