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

C22H21FN2O3 — CID 10452357

IUPACethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccc(C(=O)Nc3ccccc3F)cc2)c1C
InChIInChI=1S/C22H21FN2O3/c1-4-28-22(27)20-13(2)19(14(3)24-20)15-9-11-16(12-10-15)21(26)25-18-8-6-5-7-17(18)23/h5-12,24H,4H2,1-3H3,(H,25,26)
InChIKeyPYEQSDKRKVJNCB-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.87
Rot. Bonds5

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

ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 10452357) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID10452357
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Nameethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccc(C(=O)Nc3ccccc3F)cc2)c1C
InChIInChI=1S/C22H21FN2O3/c1-4-28-22(27)20-13(2)19(14(3)24-20)15-9-11-16(12-10-15)21(26)25-18-8-6-5-7-17(18)23/h5-12,24H,4H2,1-3H3,(H,25,26)
InChIKeyPYEQSDKRKVJNCB-UHFFFAOYSA-N
XLogP4.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11743549
ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543
ethyl 5-[(2-fluorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2167789
ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 101193887
1-N-(4-ethylphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049753
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
1-N-(4-ethoxyphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049866
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 10452357) is ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccc(C(=O)Nc3ccccc3F)cc2)c1C.
What is the InChIKey of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PYEQSDKRKVJNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-4-28-22(27)20-13(2)19(14(3)24-20)15-9-11-16(12-10-15)21(26)25-18-8-6-5-7-17(18)23/h5-12,24H,4H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10452357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).