N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C18H17ClF4N2O3S — CID 67441643

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H17ClF4N2O3S/c1-10(11-4-6-16(15(20)7-11)25-29(2,27)28)17(26)24-9-12-3-5-13(8-14(12)19)18(21,22)23/h3-8,10,25H,9H2,1-2H3,(H,24,26)
InChIKeyGETLWSOEMZFCBU-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.29
Rot. Bonds6

About N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67441643) has the molecular formula C18H17ClF4N2O3S and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID67441643
Molecular FormulaC18H17ClF4N2O3S
Molecular Weight452.86 g/mol
Exact Mass452.06
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H17ClF4N2O3S/c1-10(11-4-6-16(15(20)7-11)25-29(2,27)28)17(26)24-9-12-3-5-13(8-14(12)19)18(21,22)23/h3-8,10,25H,9H2,1-2H3,(H,24,26)
InChIKeyGETLWSOEMZFCBU-UHFFFAOYSA-N
XLogP4.29
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16225649
N-[[2-(dipropylamino)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063675
(2S)-N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 44189702
N-[[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873748
4-(tert-Butyl)-N-[2-chloro-4-(methylsulfonamido)benzyl]benzamide
CID 137631891
N-[[2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122194129
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194132
N-[[2-cyclohexyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122194133
3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide
CID 11166066
N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11188965
N-[3-(3,4-dimethylphenyl)propyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11188966
N-[3,3-Di(4-fluorophenyl)-2-propenyl]-2-[3-fluoro-4-(methylsulfonylamino)phenyl]propionamide
CID 11202611

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67441643) is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is GETLWSOEMZFCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N2O3S/c1-10(11-4-6-16(15(20)7-11)25-29(2,27)28)17(26)24-9-12-3-5-13(8-14(12)19)18(21,22)23/h3-8,10,25H,9H2,1-2H3,(H,24,26).
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 452.86 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67441643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).