methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C15H12F4N2O4 — CID 7310807

IUPACmethyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)[C@]1(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C15H12F4N2O4/c1-7-10(12(23)25-2)14(13(24)20-7,15(17,18)19)21-11(22)8-5-3-4-6-9(8)16/h3-6H,1-2H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyQEVIVYMOLANIDP-AWEZNQCLSA-N
MW360.26 g/mol
LogP1.43
Rot. Bonds3

About methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 7310807) has the molecular formula C15H12F4N2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID7310807
Molecular FormulaC15H12F4N2O4
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Namemethyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)[C@]1(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C15H12F4N2O4/c1-7-10(12(23)25-2)14(13(24)20-7,15(17,18)19)21-11(22)8-5-3-4-6-9(8)16/h3-6H,1-2H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyQEVIVYMOLANIDP-AWEZNQCLSA-N
XLogP1.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7299266
2-fluoro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3363443
2-fluoro-N-[2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344697
N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
CID 7824659
methyl 2-methyl-5-oxo-4-(1,3-thiazolidin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 118411250
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
2-fluoro-N-[(4R)-1-(2-methylpropyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 7472380
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699
methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
CID 133062073
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
ethane;2-fluoro-N-methylbenzamide
CID 178102327

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 7310807) is methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)[C@]1(NC(=O)c1ccccc1F)C(F)(F)F.
What is the InChIKey of methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is QEVIVYMOLANIDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12F4N2O4/c1-7-10(12(23)25-2)14(13(24)20-7,15(17,18)19)21-11(22)8-5-3-4-6-9(8)16/h3-6H,1-2H3,(H,20,24)(H,21,22)/t14-/m0/s1.
What are the key properties of methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 360.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7310807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).