3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide

C16H16F3N3O3S — CID 113139998

IUPAC3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc(F)c(F)c1F)Cc1cccnc1
InChIInChI=1S/C16H16F3N3O3S/c1-26(24,25)22(10-11-3-2-7-20-9-11)8-6-14(23)21-13-5-4-12(17)15(18)16(13)19/h2-5,7,9H,6,8,10H2,1H3,(H,21,23)
InChIKeyFDARLBHCGVXLFQ-UHFFFAOYSA-N
MW387.38 g/mol
LogP2.29
Rot. Bonds7

About 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide

3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 113139998) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID113139998
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc(F)c(F)c1F)Cc1cccnc1
InChIInChI=1S/C16H16F3N3O3S/c1-26(24,25)22(10-11-3-2-7-20-9-11)8-6-14(23)21-13-5-4-12(17)15(18)16(13)19/h2-5,7,9H,6,8,10H2,1H3,(H,21,23)
InChIKeyFDARLBHCGVXLFQ-UHFFFAOYSA-N
XLogP2.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-phenylpropanamide
CID 113139932
N-(4-ethylphenyl)-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139946
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113139495
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 113139903
N-benzyl-N-methyl-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139894
N-(3,4-difluorophenyl)-3-[methylsulfonyl(pyridin-4-ylmethyl)amino]propanamide
CID 113140138
N-(2,4-dimethylphenyl)-2-[methylsulfonyl(pyridin-3-ylmethyl)amino]acetamide
CID 113151652
N-(2-bromophenyl)-2-[methylsulfonyl(pyridin-3-ylmethyl)amino]acetamide
CID 113151708
1-(pyridin-3-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 47193920
N-[2-(3-methoxyphenyl)ethyl]-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139911
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113150969
3-[2-(dimethylamino)ethyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113138115

Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide (CID 113139998) is 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide is CS(=O)(=O)N(CCC(=O)Nc1ccc(F)c(F)c1F)Cc1cccnc1.
What is the InChIKey of 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is FDARLBHCGVXLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-26(24,25)22(10-11-3-2-7-20-9-11)8-6-14(23)21-13-5-4-12(17)15(18)16(13)19/h2-5,7,9H,6,8,10H2,1H3,(H,21,23).
What are the key properties of 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide?
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 387.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 113139998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).