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

C25H28FN3O4 — CID 53091787

IUPACethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C25H28FN3O4/c1-5-33-24(30)23-16(2)22(17(3)27-23)15-29(14-18-6-12-21(32-4)13-7-18)25(31)28-20-10-8-19(26)9-11-20/h6-13,27H,5,14-15H2,1-4H3,(H,28,31)
InChIKeyJQMVMWZULSSXOT-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.19
Rot. Bonds8

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

ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091787) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091787
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Nameethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C25H28FN3O4/c1-5-33-24(30)23-16(2)22(17(3)27-23)15-29(14-18-6-12-21(32-4)13-7-18)25(31)28-20-10-8-19(26)9-11-20/h6-13,27H,5,14-15H2,1-4H3,(H,28,31)
InChIKeyJQMVMWZULSSXOT-UHFFFAOYSA-N
XLogP5.19
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797
ethyl 4-[[(4-methoxyphenyl)methyl-(2-methylpropylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091801
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091573
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091763
ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044842
ethyl 4-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091567
ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091802
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674433

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091787) is ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JQMVMWZULSSXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-5-33-24(30)23-16(2)22(17(3)27-23)15-29(14-18-6-12-21(32-4)13-7-18)25(31)28-20-10-8-19(26)9-11-20/h6-13,27H,5,14-15H2,1-4H3,(H,28,31).
What are the key properties of ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).