methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H24ClFN2O4 — CID 42674641

IUPACmethyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H24ClFN2O4/c1-14-21(15(2)28-22(14)25(32)33-4)23(30)16(3)29(13-17-5-11-20(27)12-6-17)24(31)18-7-9-19(26)10-8-18/h5-12,16,28H,13H2,1-4H3
InChIKeyNWWIICYAHAULCW-UHFFFAOYSA-N
MW470.93 g/mol
LogP5.12
Rot. Bonds7

About methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674641) has the molecular formula C25H24ClFN2O4 and a molecular weight of 470.93 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674641
Molecular FormulaC25H24ClFN2O4
Molecular Weight470.93 g/mol
Exact Mass470.14
IUPAC Namemethyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H24ClFN2O4/c1-14-21(15(2)28-22(14)25(32)33-4)23(30)16(3)29(13-17-5-11-20(27)12-6-17)24(31)18-7-9-19(26)10-8-18/h5-12,16,28H,13H2,1-4H3
InChIKeyNWWIICYAHAULCW-UHFFFAOYSA-N
XLogP5.12
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674641) is methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NWWIICYAHAULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O4/c1-14-21(15(2)28-22(14)25(32)33-4)23(30)16(3)29(13-17-5-11-20(27)12-6-17)24(31)18-7-9-19(26)10-8-18/h5-12,16,28H,13H2,1-4H3.
What are the key properties of methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 470.93 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).