2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide

C23H24ClF3N4O3S — CID 70816737

IUPAC2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCc1cc(C(C)C(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)ccc1C(N)S(C)(=O)=O
InChIInChI=1S/C23H24ClF3N4O3S/c1-13-9-15(7-8-19(13)21(28)35(3,33)34)14(2)22(32)29-12-18-11-20(23(25,26)27)30-31(18)17-6-4-5-16(24)10-17/h4-11,14,21H,12,28H2,1-3H3,(H,29,32)
InChIKeyPPLMOUZXOAPHFW-UHFFFAOYSA-N
MW528.98 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (PubChem CID 70816737) has the molecular formula C23H24ClF3N4O3S and a molecular weight of 528.98 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
PubChem CID70816737
Molecular FormulaC23H24ClF3N4O3S
Molecular Weight528.98 g/mol
Exact Mass528.12
IUPAC Name2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCc1cc(C(C)C(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)ccc1C(N)S(C)(=O)=O
InChIInChI=1S/C23H24ClF3N4O3S/c1-13-9-15(7-8-19(13)21(28)35(3,33)34)14(2)22(32)29-12-18-11-20(23(25,26)27)30-31(18)17-6-4-5-16(24)10-17/h4-11,14,21H,12,28H2,1-3H3,(H,29,32)
InChIKeyPPLMOUZXOAPHFW-UHFFFAOYSA-N
XLogP4.27
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3-nitroso-2,3-dihydro-1H-inden-5-yl)propanamide
CID 91238259
1-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816455
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 71565515
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)propanamide
CID 66644330
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71565658
N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-(hydroxymethyl)phenyl]propanamide
CID 151843760
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
CID 71565792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (CID 70816737) is 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is Cc1cc(C(C)C(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)ccc1C(N)S(C)(=O)=O.
What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The InChIKey is PPLMOUZXOAPHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3S/c1-13-9-15(7-8-19(13)21(28)35(3,33)34)14(2)22(32)29-12-18-11-20(23(25,26)27)30-31(18)17-6-4-5-16(24)10-17/h4-11,14,21H,12,28H2,1-3H3,(H,29,32).
What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide has a molecular weight of 528.98 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is sourced from PubChem (CID 70816737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).