methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C32H28F3N3O4S — CID 66586726

IUPACmethyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(C(=O)Nc2ccccc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C32H28F3N3O4S/c1-42-29(39)13-15-43-20-22-7-4-8-23(16-22)31(41)38-27-11-3-2-10-26(27)28-18-24(12-14-36-28)30(40)37-19-21-6-5-9-25(17-21)32(33,34)35/h2-12,14,16-18H,13,15,19-20H2,1H3,(H,37,40)(H,38,41)
InChIKeyMKIDXJZYMMCLCU-UHFFFAOYSA-N
MW607.65 g/mol
LogP6.75
Rot. Bonds11

About methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586726) has the molecular formula C32H28F3N3O4S and a molecular weight of 607.65 g/mol. Its IUPAC name is methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586726
Molecular FormulaC32H28F3N3O4S
Molecular Weight607.65 g/mol
Exact Mass607.18
IUPAC Namemethyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(C(=O)Nc2ccccc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C32H28F3N3O4S/c1-42-29(39)13-15-43-20-22-7-4-8-23(16-22)31(41)38-27-11-3-2-10-26(27)28-18-24(12-14-36-28)30(40)37-19-21-6-5-9-25(17-21)32(33,34)35/h2-12,14,16-18H,13,15,19-20H2,1H3,(H,37,40)(H,38,41)
InChIKeyMKIDXJZYMMCLCU-UHFFFAOYSA-N
XLogP6.75
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586726) is methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(C(=O)Nc2ccccc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is MKIDXJZYMMCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O4S/c1-42-29(39)13-15-43-20-22-7-4-8-23(16-22)31(41)38-27-11-3-2-10-26(27)28-18-24(12-14-36-28)30(40)37-19-21-6-5-9-25(17-21)32(33,34)35/h2-12,14,16-18H,13,15,19-20H2,1H3,(H,37,40)(H,38,41).
What are the key properties of methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 607.65 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).