N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide

C26H33F2N5O3S — CID 143680574

IUPACN-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CCCN)C(=O)CS(C)(=O)=O
InChIInChI=1S/C26H33F2N5O3S/c1-26(2,3)23(32(14-8-13-29)22(34)17-37(4,35)36)25-30-24(20-15-19(27)11-12-21(20)28)31-33(25)16-18-9-6-5-7-10-18/h5-7,9-12,15,23H,8,13-14,16-17,29H2,1-4H3/t23-/m0/s1
InChIKeyOQNZYIPSIMSUAB-QHCPKHFHSA-N
MW533.65 g/mol
LogP3.58
Rot. Bonds10

About N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide

N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide (PubChem CID 143680574) has the molecular formula C26H33F2N5O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide
PubChem CID143680574
Molecular FormulaC26H33F2N5O3S
Molecular Weight533.65 g/mol
Exact Mass533.23
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CCCN)C(=O)CS(C)(=O)=O
InChIInChI=1S/C26H33F2N5O3S/c1-26(2,3)23(32(14-8-13-29)22(34)17-37(4,35)36)25-30-24(20-15-19(27)11-12-21(20)28)31-33(25)16-18-9-6-5-7-10-18/h5-7,9-12,15,23H,8,13-14,16-17,29H2,1-4H3/t23-/m0/s1
InChIKeyOQNZYIPSIMSUAB-QHCPKHFHSA-N
XLogP3.58
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 24952163
acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane
CID 143680526
acetylene;N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;difluoromethane
CID 143680528
acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 143680535
(2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
CID 71096258
N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane
CID 143680565
1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea
CID 24956442
N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide
CID 24956075
N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
CID 24955714
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 74372306
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
CID 66592898

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide (CID 143680574) is N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CCCN)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide?
The InChIKey is OQNZYIPSIMSUAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33F2N5O3S/c1-26(2,3)23(32(14-8-13-29)22(34)17-37(4,35)36)25-30-24(20-15-19(27)11-12-21(20)28)31-33(25)16-18-9-6-5-7-10-18/h5-7,9-12,15,23H,8,13-14,16-17,29H2,1-4H3/t23-/m0/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide?
N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide has a molecular weight of 533.65 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 143680574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).