methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

C20H23F3N2O4 — CID 92651854

IUPACmethyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c1-12(2)10-15(26)24-19(20(21,22)23)16(17(27)29-4)13(3)25(18(19)28)11-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeySUQISNNQTOMZPA-IBGZPJMESA-N
MW412.41 g/mol
LogP2.94
Rot. Bonds6

About methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 92651854) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID92651854
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Namemethyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c1-12(2)10-15(26)24-19(20(21,22)23)16(17(27)29-4)13(3)25(18(19)28)11-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeySUQISNNQTOMZPA-IBGZPJMESA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
CID 42587829
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 92651857
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 92651830
methyl 1-cyclohexyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17087942
N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 4276552
methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382916
methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42587825
methyl 4-acetamido-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382908
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide
CID 4983465

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 92651854) is methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)CC(C)C)C(F)(F)F.
What is the InChIKey of methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is SUQISNNQTOMZPA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-12(2)10-15(26)24-19(20(21,22)23)16(17(27)29-4)13(3)25(18(19)28)11-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 92651854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).