methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21FN2O3 — CID 86832502

IUPACmethyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N(C)CCc2ccc(F)cc2)c1C
InChIInChI=1S/C18H21FN2O3/c1-11-15(18(23)24-4)12(2)20-16(11)17(22)21(3)10-9-13-5-7-14(19)8-6-13/h5-8,20H,9-10H2,1-4H3
InChIKeyYFNVWOPHLAIVDP-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.87
Rot. Bonds5

About methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 86832502) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID86832502
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Namemethyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N(C)CCc2ccc(F)cc2)c1C
InChIInChI=1S/C18H21FN2O3/c1-11-15(18(23)24-4)12(2)20-16(11)17(22)21(3)10-9-13-5-7-14(19)8-6-13/h5-8,20H,9-10H2,1-4H3
InChIKeyYFNVWOPHLAIVDP-UHFFFAOYSA-N
XLogP2.87
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8905823
methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8906095
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278599
2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2662743
2-O-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557811
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
methyl 5-[benzyl(2-hydroxyethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86927526
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191
2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719565
methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46513083

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 86832502) is methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N(C)CCc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is YFNVWOPHLAIVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-11-15(18(23)24-4)12(2)20-16(11)17(22)21(3)10-9-13-5-7-14(19)8-6-13/h5-8,20H,9-10H2,1-4H3.
What are the key properties of methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86832502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).