N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide

C23H27F4N3O3S2 — CID 154401656

IUPACN-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1cccc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H27F4N3O3S2/c1-14(17-9-6-10-18(24)20(17)30-35(2,32)33)21(31)28-13-15-11-12-19(23(25,26)27)29-22(15)34-16-7-4-3-5-8-16/h6,9-12,14,16,30H,3-5,7-8,13H2,1-2H3,(H,28,31)
InChIKeyUAAVMNGKJWGVAO-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.46
Rot. Bonds8

About N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide

N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide (PubChem CID 154401656) has the molecular formula C23H27F4N3O3S2 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide
PubChem CID154401656
Molecular FormulaC23H27F4N3O3S2
Molecular Weight533.61 g/mol
Exact Mass533.14
IUPAC NameN-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1cccc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H27F4N3O3S2/c1-14(17-9-6-10-18(24)20(17)30-35(2,32)33)21(31)28-13-15-11-12-19(23(25,26)27)29-22(15)34-16-7-4-3-5-8-16/h6,9-12,14,16,30H,3-5,7-8,13H2,1-2H3,(H,28,31)
InChIKeyUAAVMNGKJWGVAO-UHFFFAOYSA-N
XLogP5.46
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide
CID 25103381
N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide
CID 25103017
N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide
CID 145493014
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873474
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(piperidin-1-ylmethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534803
N-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063557
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534546
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454908
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide (CID 154401656) is N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1cccc(F)c1NS(C)(=O)=O.
What is the InChIKey of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide?
The InChIKey is UAAVMNGKJWGVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O3S2/c1-14(17-9-6-10-18(24)20(17)30-35(2,32)33)21(31)28-13-15-11-12-19(23(25,26)27)29-22(15)34-16-7-4-3-5-8-16/h6,9-12,14,16,30H,3-5,7-8,13H2,1-2H3,(H,28,31).
What are the key properties of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide?
N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide has a molecular weight of 533.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 154401656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).