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

C24H27F4N3O3S — CID 118707585

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1C=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CCC1
InChIInChI=1S/C24H27F4N3O3S/c1-14-5-4-6-17(11-14)22-18(8-10-21(30-22)24(26,27)28)13-29-23(32)15(2)16-7-9-20(19(25)12-16)31-35(3,33)34/h7-12,14-15,31H,4-6,13H2,1-3H3,(H,29,32)
InChIKeyPGGPQRJFNUXTSW-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.23
Rot. Bonds7

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 118707585) 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-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID118707585
Molecular FormulaC24H27F4N3O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1C=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CCC1
InChIInChI=1S/C24H27F4N3O3S/c1-14-5-4-6-17(11-14)22-18(8-10-21(30-22)24(26,27)28)13-29-23(32)15(2)16-7-9-20(19(25)12-16)31-35(3,33)34/h7-12,14-15,31H,4-6,13H2,1-3H3,(H,29,32)
InChIKeyPGGPQRJFNUXTSW-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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Related Compounds

CID 56649347
CID 56649347
CID 71539690
CID 71539690
CID 16223604
CID 16223604
CID 16223608
CID 16223608
CID 16223640
CID 16223640
CID 16223644
CID 16223644
CID 16223803
CID 16223803
CID 16223841
CID 16223841
CID 16223842
CID 16223842
CID 16223843
CID 16223843
CID 16224036
CID 16224036
CID 16224446
CID 16224446

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 118707585) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1C=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CCC1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is PGGPQRJFNUXTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-14-5-4-6-17(11-14)22-18(8-10-21(30-22)24(26,27)28)13-29-23(32)15(2)16-7-9-20(19(25)12-16)31-35(3,33)34/h7-12,14-15,31H,4-6,13H2,1-3H3,(H,29,32).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-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-(3-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 118707585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).