3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C33H32F3N5O4S — CID 56644343

IUPAC3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C33H32F3N5O4S/c34-33(35,36)24-8-5-9-25(17-24)41-19-29(37-21-41)39-32(45)27-18-26(40-13-2-1-3-14-40)10-11-28(27)38-31(44)23-7-4-6-22(16-23)20-46-15-12-30(42)43/h4-11,16-19,21H,1-3,12-15,20H2,(H,38,44)(H,39,45)(H,42,43)
InChIKeySKOHDXJIUWDBHS-UHFFFAOYSA-N
MW651.71 g/mol
LogP7.09
Rot. Bonds11

About 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 56644343) has the molecular formula C33H32F3N5O4S and a molecular weight of 651.71 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID56644343
Molecular FormulaC33H32F3N5O4S
Molecular Weight651.71 g/mol
Exact Mass651.21
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C33H32F3N5O4S/c34-33(35,36)24-8-5-9-25(17-24)41-19-29(37-21-41)39-32(45)27-18-26(40-13-2-1-3-14-40)10-11-28(27)38-31(44)23-7-4-6-22(16-23)20-46-15-12-30(42)43/h4-11,16-19,21H,1-3,12-15,20H2,(H,38,44)(H,39,45)(H,42,43)
InChIKeySKOHDXJIUWDBHS-UHFFFAOYSA-N
XLogP7.09
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 57.09
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-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 56644343) is 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is SKOHDXJIUWDBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O4S/c34-33(35,36)24-8-5-9-25(17-24)41-19-29(37-21-41)39-32(45)27-18-26(40-13-2-1-3-14-40)10-11-28(27)38-31(44)23-7-4-6-22(16-23)20-46-15-12-30(42)43/h4-11,16-19,21H,1-3,12-15,20H2,(H,38,44)(H,39,45)(H,42,43).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 651.71 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 56644343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).