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

C32H28F3N3O5S — CID 66588088

IUPAC3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C32H28F3N3O5S/c1-43-25-8-9-27(38-31(42)22-6-2-5-21(14-22)19-44-13-11-29(39)40)26(17-25)28-16-23(10-12-36-28)30(41)37-18-20-4-3-7-24(15-20)32(33,34)35/h2-10,12,14-17H,11,13,18-19H2,1H3,(H,37,41)(H,38,42)(H,39,40)
InChIKeyZFYAJIDNDZPDAD-UHFFFAOYSA-N
MW623.65 g/mol
LogP6.67
Rot. Bonds12

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

3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588088) has the molecular formula C32H28F3N3O5S and a molecular weight of 623.65 g/mol. Its IUPAC name is 3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66588088
Molecular FormulaC32H28F3N3O5S
Molecular Weight623.65 g/mol
Exact Mass623.17
IUPAC Name3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C32H28F3N3O5S/c1-43-25-8-9-27(38-31(42)22-6-2-5-21(14-22)19-44-13-11-29(39)40)26(17-25)28-16-23(10-12-36-28)30(41)37-18-20-4-3-7-24(15-20)32(33,34)35/h2-10,12,14-17H,11,13,18-19H2,1H3,(H,37,41)(H,38,42)(H,39,40)
InChIKeyZFYAJIDNDZPDAD-UHFFFAOYSA-N
XLogP6.67
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 56.67
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-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588088) is 3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is 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-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is ZFYAJIDNDZPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O5S/c1-43-25-8-9-27(38-31(42)22-6-2-5-21(14-22)19-44-13-11-29(39)40)26(17-25)28-16-23(10-12-36-28)30(41)37-18-20-4-3-7-24(15-20)32(33,34)35/h2-10,12,14-17H,11,13,18-19H2,1H3,(H,37,41)(H,38,42)(H,39,40).
What are the key properties of 3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 623.65 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-methoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).