2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C21H25F4N3O4S — CID 89454819

IUPAC2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(C(N)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H25F4N3O4S/c1-11(2)32-20-14(6-8-17(28-20)21(23,24)25)10-27-19(29)12(3)13-5-7-15(16(22)9-13)18(26)33(4,30)31/h5-9,11-12,18H,10,26H2,1-4H3,(H,27,29)
InChIKeyAGHDSEYWZQZOGD-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.45
Rot. Bonds8

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89454819) has the molecular formula C21H25F4N3O4S and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID89454819
Molecular FormulaC21H25F4N3O4S
Molecular Weight491.51 g/mol
Exact Mass491.15
IUPAC Name2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(C(N)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H25F4N3O4S/c1-11(2)32-20-14(6-8-17(28-20)21(23,24)25)10-27-19(29)12(3)13-5-7-15(16(22)9-13)18(26)33(4,30)31/h5-9,11-12,18H,10,26H2,1-4H3,(H,27,29)
InChIKeyAGHDSEYWZQZOGD-UHFFFAOYSA-N
XLogP3.45
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455685
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455487
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455687
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455290
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455019
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454908
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455194
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454916
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71698888

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89454819) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(C(N)S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is AGHDSEYWZQZOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O4S/c1-11(2)32-20-14(6-8-17(28-20)21(23,24)25)10-27-19(29)12(3)13-5-7-15(16(22)9-13)18(26)33(4,30)31/h5-9,11-12,18H,10,26H2,1-4H3,(H,27,29).
What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 491.51 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89454819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).