2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C22H26F5N3O2S — CID 176694433

IUPAC2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1c(C(F)(F)F)cnc(N(CCCF)CCCCF)c1C(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C22H26F5N3O2S/c1-15-18(22(25,26)27)14-28-20(30(12-6-10-24)11-4-3-9-23)19(15)21(31)29-16-7-5-8-17(13-16)33(2)32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H,29,31)/t33-/m0/s1
InChIKeyIZOZQICQAMXSBC-XIFFEERXSA-N
MW491.53 g/mol
LogP5.31
Rot. Bonds11

About 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176694433) has the molecular formula C22H26F5N3O2S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176694433
Molecular FormulaC22H26F5N3O2S
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC Name2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1c(C(F)(F)F)cnc(N(CCCF)CCCCF)c1C(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C22H26F5N3O2S/c1-15-18(22(25,26)27)14-28-20(30(12-6-10-24)11-4-3-9-23)19(15)21(31)29-16-7-5-8-17(13-16)33(2)32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H,29,31)/t33-/m0/s1
InChIKeyIZOZQICQAMXSBC-XIFFEERXSA-N
XLogP5.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199025
3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 176694674
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91529607
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide
CID 129087176
2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508
3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide
CID 167198830
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
2-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-N,4-dimethyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176694526
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 8896388
2-[3-(dimethylamino)propyl]-6-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 154678647
N-[3-(4-methylphenyl)sulfinamoylphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 168786247

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 176694433) is 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1c(C(F)(F)F)cnc(N(CCCF)CCCCF)c1C(=O)Nc1cccc([S@](C)=O)c1.
What is the InChIKey of 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IZOZQICQAMXSBC-XIFFEERXSA-N. The full InChI is InChI=1S/C22H26F5N3O2S/c1-15-18(22(25,26)27)14-28-20(30(12-6-10-24)11-4-3-9-23)19(15)21(31)29-16-7-5-8-17(13-16)33(2)32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H,29,31)/t33-/m0/s1.
What are the key properties of 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluorobutyl(3-fluoropropyl)amino]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176694433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).