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

C19H22F2N2O4 — CID 34978616

IUPACethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C19H22F2N2O4/c1-5-26-18(25)15-11(2)16(22-12(15)3)17(24)23(4)10-13-6-8-14(9-7-13)27-19(20)21/h6-9,19,22H,5,10H2,1-4H3
InChIKeyHCAFFPYZCOVOFH-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.68
Rot. Bonds7

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

ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 34978616) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID34978616
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Nameethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C19H22F2N2O4/c1-5-26-18(25)15-11(2)16(22-12(15)3)17(24)23(4)10-13-6-8-14(9-7-13)27-19(20)21/h6-9,19,22H,5,10H2,1-4H3
InChIKeyHCAFFPYZCOVOFH-UHFFFAOYSA-N
XLogP3.68
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27773847
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576090
2-methoxyethyl 2,4-dimethyl-5-[methyl-[(4-phenylphenyl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718616
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426
ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51206692
ethyl 5-[1-(4-methoxyphenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55560304
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
N-[[4-(difluoromethoxy)phenyl]methyl]-3,5-dimethoxy-N,4-dimethylbenzamide
CID 31238666
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 62855560
ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51258320
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 34978616) is ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c1C.
What is the InChIKey of ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HCAFFPYZCOVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4/c1-5-26-18(25)15-11(2)16(22-12(15)3)17(24)23(4)10-13-6-8-14(9-7-13)27-19(20)21/h6-9,19,22H,5,10H2,1-4H3.
What are the key properties of ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 380.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34978616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).