N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C23H27F4N3O3S — CID 67440786

IUPACN-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O3S/c1-14(15-6-8-19(17(24)12-15)30-34(5,32)33)21(31)28-13-16-7-9-20(23(25,26)27)29-18(16)10-11-22(2,3)4/h6-12,14,30H,13H2,1-5H3,(H,28,31)/b11-10+
InChIKeyPGTODQABOSQSPZ-ZHACJKMWSA-N
MW501.55 g/mol
LogP5.09
Rot. Bonds7

About N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67440786) has the molecular formula C23H27F4N3O3S and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID67440786
Molecular FormulaC23H27F4N3O3S
Molecular Weight501.55 g/mol
Exact Mass501.17
IUPAC NameN-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O3S/c1-14(15-6-8-19(17(24)12-15)30-34(5,32)33)21(31)28-13-16-7-9-20(23(25,26)27)29-18(16)10-11-22(2,3)4/h6-12,14,30H,13H2,1-5H3,(H,28,31)/b11-10+
InChIKeyPGTODQABOSQSPZ-ZHACJKMWSA-N
XLogP5.09
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67440786) is N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is PGTODQABOSQSPZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27F4N3O3S/c1-14(15-6-8-19(17(24)12-15)30-34(5,32)33)21(31)28-13-16-7-9-20(23(25,26)27)29-18(16)10-11-22(2,3)4/h6-12,14,30H,13H2,1-5H3,(H,28,31)/b11-10+.
What are the key properties of N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 501.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67440786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).