2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide

C14H17F3N4O2 — CID 174424388

IUPAC2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)C1CCN(N)C1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)9-1-2-11(18)10(5-9)13(23)20-6-12(22)8-3-4-21(19)7-8/h1-2,5,8H,3-4,6-7,18-19H2,(H,20,23)
InChIKeyOGUVEWYLJPOADF-UHFFFAOYSA-N
MW330.31 g/mol
LogP0.78
Rot. Bonds4

About 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 174424388) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID174424388
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)C1CCN(N)C1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)9-1-2-11(18)10(5-9)13(23)20-6-12(22)8-3-4-21(19)7-8/h1-2,5,8H,3-4,6-7,18-19H2,(H,20,23)
InChIKeyOGUVEWYLJPOADF-UHFFFAOYSA-N
XLogP0.78
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 70098587
N-[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-hydroxyphenyl]pyrrolidine-1-carboxamide
CID 54213786
2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 69195960
2-amino-N-(2-ethylbutyl)-5-(trifluoromethyl)benzamide
CID 115738184
2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 18426127
2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 508878
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626
2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 142028243
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 174451941
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 174424388) is 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide is Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)C1CCN(N)C1.
What is the InChIKey of 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OGUVEWYLJPOADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)9-1-2-11(18)10(5-9)13(23)20-6-12(22)8-3-4-21(19)7-8/h1-2,5,8H,3-4,6-7,18-19H2,(H,20,23).
What are the key properties of 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 330.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 174424388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).