N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C21H25F4N3O4S — CID 25063599

IUPACN-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H25F4N3O4S/c1-4-5-10-32-20-15(7-9-18(27-20)21(23,24)25)12-26-19(29)13(2)14-6-8-17(16(22)11-14)28-33(3,30)31/h6-9,11,13,28H,4-5,10,12H2,1-3H3,(H,26,29)
InChIKeyKQDFGAUDKXWAOV-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.21
Rot. Bonds10

About N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 25063599) has the molecular formula C21H25F4N3O4S and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID25063599
Molecular FormulaC21H25F4N3O4S
Molecular Weight491.51 g/mol
Exact Mass491.15
IUPAC NameN-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H25F4N3O4S/c1-4-5-10-32-20-15(7-9-18(27-20)21(23,24)25)12-26-19(29)13(2)14-6-8-17(16(22)11-14)28-33(3,30)31/h6-9,11,13,28H,4-5,10,12H2,1-3H3,(H,26,29)
InChIKeyKQDFGAUDKXWAOV-UHFFFAOYSA-N
XLogP4.21
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 25063599) is N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is KQDFGAUDKXWAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O4S/c1-4-5-10-32-20-15(7-9-18(27-20)21(23,24)25)12-26-19(29)13(2)14-6-8-17(16(22)11-14)28-33(3,30)31/h6-9,11,13,28H,4-5,10,12H2,1-3H3,(H,26,29).
What are the key properties of N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 491.51 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 25063599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).