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

C34H32F3N3O5S — CID 66587943

IUPAC3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C34H32F3N3O5S/c1-21(2)45-27-9-10-29(40-33(44)24-7-3-6-23(15-24)20-46-14-12-31(41)42)28(18-27)30-17-25(11-13-38-30)32(43)39-19-22-5-4-8-26(16-22)34(35,36)37/h3-11,13,15-18,21H,12,14,19-20H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)
InChIKeyXEEZFRHXRHGLOC-UHFFFAOYSA-N
MW651.71 g/mol
LogP7.44
Rot. Bonds13

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

3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66587943) has the molecular formula C34H32F3N3O5S and a molecular weight of 651.71 g/mol. Its IUPAC name is 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66587943
Molecular FormulaC34H32F3N3O5S
Molecular Weight651.71 g/mol
Exact Mass651.20
IUPAC Name3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C34H32F3N3O5S/c1-21(2)45-27-9-10-29(40-33(44)24-7-3-6-23(15-24)20-46-14-12-31(41)42)28(18-27)30-17-25(11-13-38-30)32(43)39-19-22-5-4-8-26(16-22)34(35,36)37/h3-11,13,15-18,21H,12,14,19-20H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)
InChIKeyXEEZFRHXRHGLOC-UHFFFAOYSA-N
XLogP7.44
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 57.44
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-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66587943) is 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is CC(C)Oc1ccc(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-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is XEEZFRHXRHGLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O5S/c1-21(2)45-27-9-10-29(40-33(44)24-7-3-6-23(15-24)20-46-14-12-31(41)42)28(18-27)30-17-25(11-13-38-30)32(43)39-19-22-5-4-8-26(16-22)34(35,36)37/h3-11,13,15-18,21H,12,14,19-20H2,1-2H3,(H,39,43)(H,40,44)(H,41,42).
What are the key properties of 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 651.71 g/mol, XLogP of 7.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-propan-2-yloxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66587943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).