(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C21H19ClF4N4O3S — CID 66644325

IUPAC(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1
InChIKeyREFSKWWRGFCGDO-LBPRGKRZSA-N
MW518.92 g/mol
LogP4.47
Rot. Bonds7

About (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 66644325) has the molecular formula C21H19ClF4N4O3S and a molecular weight of 518.92 g/mol. Its IUPAC name is (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID66644325
Molecular FormulaC21H19ClF4N4O3S
Molecular Weight518.92 g/mol
Exact Mass518.08
IUPAC Name(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESC[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1
InChIKeyREFSKWWRGFCGDO-LBPRGKRZSA-N
XLogP4.47
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 66644325) is (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is C[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is REFSKWWRGFCGDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1.
What are the key properties of (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
(2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 518.92 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 66644325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).