N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

C15H16F3N5O2 — CID 76614947

IUPACN-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC1CC(N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N5O2/c1-9-5-12(21-22-19)8-23(9)13(24)7-20-14(25)10-3-2-4-11(6-10)15(16,17)18/h2-4,6,9,12H,5,7-8H2,1H3,(H,20,25)
InChIKeyOCKQGEHTRQQQNH-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.73
Rot. Bonds4

About N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 76614947) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID76614947
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC NameN-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC1CC(N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N5O2/c1-9-5-12(21-22-19)8-23(9)13(24)7-20-14(25)10-3-2-4-11(6-10)15(16,17)18/h2-4,6,9,12H,5,7-8H2,1H3,(H,20,25)
InChIKeyOCKQGEHTRQQQNH-UHFFFAOYSA-N
XLogP2.73
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 141274805
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 90567503
N-[(2-methylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 114761880
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 66171794
N-[3-(cyclopropylamino)propyl]-3-(trifluoromethyl)benzamide
CID 43596552
N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 175740538
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 106995588
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[(2R)-2-hydroxy-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 95368012
N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-3-(trifluoromethyl)benzamide
CID 18426164

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 76614947) is N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC1CC(N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OCKQGEHTRQQQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c1-9-5-12(21-22-19)8-23(9)13(24)7-20-14(25)10-3-2-4-11(6-10)15(16,17)18/h2-4,6,9,12H,5,7-8H2,1H3,(H,20,25).
What are the key properties of N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 355.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-azido-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 76614947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).