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

C18H20F2N2O3 — CID 46513083

IUPACmethyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C18H20F2N2O3/c1-9-15(18(24)25-5)10(2)21-16(9)17(23)22(4)11(3)12-6-7-13(19)14(20)8-12/h6-8,11,21H,1-5H3
InChIKeyDDWCKVWDWYPWPE-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.53
Rot. Bonds4

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

methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46513083) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46513083
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Namemethyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C18H20F2N2O3/c1-9-15(18(24)25-5)10(2)21-16(9)17(23)22(4)11(3)12-6-7-13(19)14(20)8-12/h6-8,11,21H,1-5H3
InChIKeyDDWCKVWDWYPWPE-UHFFFAOYSA-N
XLogP3.53
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate
CID 134050445
ethyl 5-[1-(4-methoxyphenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55560304
N-[1-(3,4-difluorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 46513201
propan-2-yl 2,4-dimethyl-5-[methyl(1-pyridin-4-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 60571192
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396893
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxy-N-methylbenzamide
CID 55509693
methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55862419
methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 134004695
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
2-amino-N-[1-(3,4-difluorophenyl)ethyl]-N-methylbenzamide
CID 60952393
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46513083) is methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccc(F)c(F)c2)c1C.
What is the InChIKey of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DDWCKVWDWYPWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-9-15(18(24)25-5)10(2)21-16(9)17(23)22(4)11(3)12-6-7-13(19)14(20)8-12/h6-8,11,21H,1-5H3.
What are the key properties of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46513083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).