2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C20H19F4N5O3S — CID 58873320

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-n1ccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H19F4N5O3S/c1-12(13-3-5-16(15(21)9-13)28-33(2,31)32)19(30)26-10-14-4-6-17(20(22,23)24)27-18(14)29-8-7-25-11-29/h3-9,11-12,28H,10H2,1-2H3,(H,26,30)
InChIKeyQEMHPLPIJMLQHS-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.22
Rot. Bonds7

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873320) has the molecular formula C20H19F4N5O3S and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873320
Molecular FormulaC20H19F4N5O3S
Molecular Weight485.46 g/mol
Exact Mass485.11
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-n1ccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H19F4N5O3S/c1-12(13-3-5-16(15(21)9-13)28-33(2,31)32)19(30)26-10-14-4-6-17(20(22,23)24)27-18(14)29-8-7-25-11-29/h3-9,11-12,28H,10H2,1-2H3,(H,26,30)
InChIKeyQEMHPLPIJMLQHS-UHFFFAOYSA-N
XLogP3.22
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873320) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1-n1ccnc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is QEMHPLPIJMLQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O3S/c1-12(13-3-5-16(15(21)9-13)28-33(2,31)32)19(30)26-10-14-4-6-17(20(22,23)24)27-18(14)29-8-7-25-11-29/h3-9,11-12,28H,10H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 485.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-imidazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).