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

C24H27F4N3O3S — CID 118707583

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H27F4N3O3S/c1-14-4-6-16(7-5-14)22-18(9-11-21(30-22)24(26,27)28)13-29-23(32)15(2)17-8-10-20(19(25)12-17)31-35(3,33)34/h6,8-12,14-15,31H,4-5,7,13H2,1-3H3,(H,29,32)
InChIKeyQSGHXDMUWYXAEN-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.23
Rot. Bonds7

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 118707583) has the molecular formula C24H27F4N3O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID118707583
Molecular FormulaC24H27F4N3O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H27F4N3O3S/c1-14-4-6-16(7-5-14)22-18(9-11-21(30-22)24(26,27)28)13-29-23(32)15(2)17-8-10-20(19(25)12-17)31-35(3,33)34/h6,8-12,14-15,31H,4-5,7,13H2,1-3H3,(H,29,32)
InChIKeyQSGHXDMUWYXAEN-UHFFFAOYSA-N
XLogP5.23
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 118707583) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is QSGHXDMUWYXAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-14-4-6-16(7-5-14)22-18(9-11-21(30-22)24(26,27)28)13-29-23(32)15(2)17-8-10-20(19(25)12-17)31-35(3,33)34/h6,8-12,14-15,31H,4-5,7,13H2,1-3H3,(H,29,32).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 513.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 118707583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).