N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide

C15H16F3N3O2 — CID 99631966

IUPACN'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
SMILESC[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O2/c1-10(6-7-19)21(2)14(23)13(22)20-12-5-3-4-11(8-12)9-15(16,17)18/h3-5,8,10H,6,9H2,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyAKJDEWVPGGQFPM-SNVBAGLBSA-N
MW327.31 g/mol
LogP2.49
Rot. Bonds4

About N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide

N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide (PubChem CID 99631966) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
PubChem CID99631966
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
SMILESC[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O2/c1-10(6-7-19)21(2)14(23)13(22)20-12-5-3-4-11(8-12)9-15(16,17)18/h3-5,8,10H,6,9H2,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyAKJDEWVPGGQFPM-SNVBAGLBSA-N
XLogP2.49
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381790
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide
CID 119044033
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 111490500
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
N-(2-chloro-4-methylphenyl)-N'-[(2R)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381802
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-(2-hydroxyethyl)-1-propan-2-yl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 75521639
N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
CID 119044037

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
The IUPAC name of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide (CID 99631966) is N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
The canonical SMILES for N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide is C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
The InChIKey is AKJDEWVPGGQFPM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-10(6-7-19)21(2)14(23)13(22)20-12-5-3-4-11(8-12)9-15(16,17)18/h3-5,8,10H,6,9H2,1-2H3,(H,20,22)/t10-/m1/s1.
What are the key properties of N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide has a molecular weight of 327.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide is sourced from PubChem (CID 99631966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).