2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol

About 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol

2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol (PubChem CID 126646334) has the molecular formula C31H35F6NO4S and a molecular weight of 631.68 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name	2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol
PubChem CID	126646334
Molecular Formula	C31H35F6NO4S
Molecular Weight	631.68 g/mol
Exact Mass	631.22
IUPAC Name	2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol
SMILES	CC(C)(O)c1c(F)cc(OCCCN(Cc2cccc(C(F)(F)F)c2F)CC(C)(C)c2ccc(F)cc2)cc1S(C)(=O)=O
InChI	InChI=1S/C31H35F6NO4S/c1-29(2,21-10-12-22(32)13-11-21)19-38(18-20-8-6-9-24(28(20)34)31(35,36)37)14-7-15-42-23-16-25(33)27(30(3,4)39)26(17-23)43(5,40)41/h6,8-13,16-17,39H,7,14-15,18-19H2,1-5H3
InChIKey	HMFJIIWIFTVNMF-UHFFFAOYSA-N
XLogP	7.00
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol?

The IUPAC name of 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol (CID 126646334) is 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol.

What is the SMILES notation for 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol?

The canonical SMILES for 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol is CC(C)(O)c1c(F)cc(OCCCN(Cc2cccc(C(F)(F)F)c2F)CC(C)(C)c2ccc(F)cc2)cc1S(C)(=O)=O.

What is the InChIKey of 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol?

The InChIKey is HMFJIIWIFTVNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F6NO4S/c1-29(2,21-10-12-22(32)13-11-21)19-38(18-20-8-6-9-24(28(20)34)31(35,36)37)14-7-15-42-23-16-25(33)27(30(3,4)39)26(17-23)43(5,40)41/h6,8-13,16-17,39H,7,14-15,18-19H2,1-5H3.

What are the key properties of 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol?

2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol has a molecular weight of 631.68 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-6-methylsulfonylphenyl]propan-2-ol is sourced from PubChem (CID 126646334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).