1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid

C31H38F6N2O4S — CID 3059721

IUPAC1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid
SMILESCCCCN(CCCC)CCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.CS(=O)(=O)O
InChIInChI=1S/C30H34F6N2O.CH4O3S/c1-3-5-16-38(17-6-4-2)18-15-28(39)23-19-26(21-7-11-24(12-8-21)29(31,32)33)37-27(20-23)22-9-13-25(14-10-22)30(34,35)36;1-5(2,3)4/h7-14,19-20,28,39H,3-6,15-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyCHBRZFKYIGRRNM-UHFFFAOYSA-N
MW648.71 g/mol
LogP8.28
Rot. Bonds12

About 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid

1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid (PubChem CID 3059721) has the molecular formula C31H38F6N2O4S and a molecular weight of 648.71 g/mol. Its IUPAC name is 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid
PubChem CID3059721
Molecular FormulaC31H38F6N2O4S
Molecular Weight648.71 g/mol
Exact Mass648.25
IUPAC Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid
SMILESCCCCN(CCCC)CCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.CS(=O)(=O)O
InChIInChI=1S/C30H34F6N2O.CH4O3S/c1-3-5-16-38(17-6-4-2)18-15-28(39)23-19-26(21-7-11-24(12-8-21)29(31,32)33)37-27(20-23)22-9-13-25(14-10-22)30(34,35)36;1-5(2,3)4/h7-14,19-20,28,39H,3-6,15-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyCHBRZFKYIGRRNM-UHFFFAOYSA-N
XLogP8.28
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid?
The IUPAC name of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid (CID 3059721) is 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid.
What is the SMILES notation for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid?
The canonical SMILES for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid is CCCCN(CCCC)CCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.CS(=O)(=O)O.
What is the InChIKey of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid?
The InChIKey is CHBRZFKYIGRRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N2O.CH4O3S/c1-3-5-16-38(17-6-4-2)18-15-28(39)23-19-26(21-7-11-24(12-8-21)29(31,32)33)37-27(20-23)22-9-13-25(14-10-22)30(34,35)36;1-5(2,3)4/h7-14,19-20,28,39H,3-6,15-18H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid?
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid has a molecular weight of 648.71 g/mol, XLogP of 8.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol;methanesulfonic acid is sourced from PubChem (CID 3059721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).