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

C23H25F4N3O3S — CID 67440023

IUPACN-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H25F4N3O3S/c1-14(16-8-10-19(18(24)12-16)30-34(2,32)33)22(31)28-13-17-9-11-20(23(25,26)27)29-21(17)15-6-4-3-5-7-15/h6,8-12,14,30H,3-5,7,13H2,1-2H3,(H,28,31)
InChIKeyUDDSASVZPKYGBF-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.99
Rot. Bonds7

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

N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67440023) has the molecular formula C23H25F4N3O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID67440023
Molecular FormulaC23H25F4N3O3S
Molecular Weight499.53 g/mol
Exact Mass499.16
IUPAC NameN-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H25F4N3O3S/c1-14(16-8-10-19(18(24)12-16)30-34(2,32)33)22(31)28-13-17-9-11-20(23(25,26)27)29-21(17)15-6-4-3-5-7-15/h6,8-12,14,30H,3-5,7,13H2,1-2H3,(H,28,31)
InChIKeyUDDSASVZPKYGBF-UHFFFAOYSA-N
XLogP4.99
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pac-14028
CID 56649347
N-(2-Fluoro-4-(3-((2-m-tolyl-6-(trifluoromethyl)pyridin-3-yl)methyl)ureido)benzyl)methanesulfonamide
CID 71539690
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223604
N-[[2-(dipropylamino)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223608
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-2-yl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223640
N-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223644
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223803
N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223841
N-[[2-butylsulfanyl-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223842
N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223843
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentyl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16224036
2-[4-(methanesulfonamido)-3-methylphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16224446

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67440023) is N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is UDDSASVZPKYGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O3S/c1-14(16-8-10-19(18(24)12-16)30-34(2,32)33)22(31)28-13-17-9-11-20(23(25,26)27)29-21(17)15-6-4-3-5-7-15/h6,8-12,14,30H,3-5,7,13H2,1-2H3,(H,28,31).
What are the key properties of N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 499.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67440023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).