3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine

About 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine

3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine (PubChem CID 174556895) has the molecular formula C28H31F4N3O4S and a molecular weight of 581.63 g/mol. Its IUPAC name is 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name	3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine
PubChem CID	174556895
Molecular Formula	C28H31F4N3O4S
Molecular Weight	581.63 g/mol
Exact Mass	581.20
IUPAC Name	3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine
SMILES	CCCCc1ccc(COc2nc(C(F)(F)F)ccc2CCC(C(N)=O)c2ccc(N(C)S(=O)O)c(F)c2)cc1
InChI	InChI=1S/C28H31F4N3O4S/c1-3-4-5-18-6-8-19(9-7-18)17-39-27-20(12-15-25(34-27)28(30,31)32)10-13-22(26(33)36)21-11-14-24(23(29)16-21)35(2)40(37)38/h6-9,11-12,14-16,22H,3-5,10,13,17H2,1-2H3,(H2,33,36)(H,37,38)
InChIKey	VZTVWLZBRPFVRM-UHFFFAOYSA-N
XLogP	5.94
TPSA	105.75 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine?

The IUPAC name of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine (CID 174556895) is 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine.

What is the SMILES notation for 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine?

The canonical SMILES for 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine is CCCCc1ccc(COc2nc(C(F)(F)F)ccc2CCC(C(N)=O)c2ccc(N(C)S(=O)O)c(F)c2)cc1.

What is the InChIKey of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine?

The InChIKey is VZTVWLZBRPFVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O4S/c1-3-4-5-18-6-8-19(9-7-18)17-39-27-20(12-15-25(34-27)28(30,31)32)10-13-22(26(33)36)21-11-14-24(23(29)16-21)35(2)40(37)38/h6-9,11-12,14-16,22H,3-5,10,13,17H2,1-2H3,(H2,33,36)(H,37,38).

What are the key properties of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine?

3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine has a molecular weight of 581.63 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174556895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).