4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid

C32H30F9NO5S — CID 145448314

About 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid

4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid (PubChem CID 145448314) has the molecular formula C32H30F9NO5S and a molecular weight of 711.64 g/mol. Its IUPAC name is 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid
• PubChem CID: 145448314
• Molecular Formula: C32H30F9NO5S
• Molecular Weight: 711.64 g/mol
• Exact Mass: 711.17
• IUPAC Name: 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid
• SMILES: COc1ccc(SCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C=O)C(C)C(OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H30F9NO5S/c1-18(29(47-3)19-11-22(31(36,37)38)14-23(12-19)32(39,40)41)42(17-43)16-20-13-21(30(33,34)35)6-8-25(20)26-15-24(7-9-27(26)46-2)48-10-4-5-28(44)45/h6-9,11-15,17-18,29H,4-5,10,16H2,1-3H3,(H,44,45)
• InChIKey: VRMWKQLIBSQBRA-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.64
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid?

The IUPAC name of 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid (CID 145448314) is 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid.

What is the SMILES notation for 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid?

The canonical SMILES for 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid is COc1ccc(SCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C=O)C(C)C(OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid?

The InChIKey is VRMWKQLIBSQBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F9NO5S/c1-18(29(47-3)19-11-22(31(36,37)38)14-23(12-19)32(39,40)41)42(17-43)16-20-13-21(30(33,34)35)6-8-25(20)26-15-24(7-9-27(26)46-2)48-10-4-5-28(44)45/h6-9,11-15,17-18,29H,4-5,10,16H2,1-3H3,(H,44,45).

What are the key properties of 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid?

4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid has a molecular weight of 711.64 g/mol, XLogP of 9.11, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid is sourced from PubChem (CID 145448314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).