methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate

C19H21F3N2O5 — CID 17382916

IUPACmethyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCN1C(=O)C(NC(=O)c2cccc(OC)c2)(C(F)(F)F)C(C(=O)OC)=C1C
InChIInChI=1S/C19H21F3N2O5/c1-5-9-24-11(2)14(16(26)29-4)18(17(24)27,19(20,21)22)23-15(25)12-7-6-8-13(10-12)28-3/h6-8,10H,5,9H2,1-4H3,(H,23,25)
InChIKeyKGMFZRZXRRHSQK-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.43
Rot. Bonds6

About methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 17382916) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID17382916
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Namemethyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCN1C(=O)C(NC(=O)c2cccc(OC)c2)(C(F)(F)F)C(C(=O)OC)=C1C
InChIInChI=1S/C19H21F3N2O5/c1-5-9-24-11(2)14(16(26)29-4)18(17(24)27,19(20,21)22)23-15(25)12-7-6-8-13(10-12)28-3/h6-8,10H,5,9H2,1-4H3,(H,23,25)
InChIKeyKGMFZRZXRRHSQK-UHFFFAOYSA-N
XLogP2.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-cyclopentyl-4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 16764000
methyl 4-acetamido-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382908
methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42587825
N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 4016072
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 98323724
N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
CID 29064217
methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 92651854
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 92651801
N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 4276552
N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 4310350

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 17382916) is methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate is CCCN1C(=O)C(NC(=O)c2cccc(OC)c2)(C(F)(F)F)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is KGMFZRZXRRHSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O5/c1-5-9-24-11(2)14(16(26)29-4)18(17(24)27,19(20,21)22)23-15(25)12-7-6-8-13(10-12)28-3/h6-8,10H,5,9H2,1-4H3,(H,23,25).
What are the key properties of methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 414.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 17382916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).