methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate

C25H28F2N2O2 — CID 174552607

IUPACmethyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate
SMILESCCCCCCn1cc(-c2ccc(NCc3cc(F)cc(F)c3)cc2)cc1C(=O)OC
InChIInChI=1S/C25H28F2N2O2/c1-3-4-5-6-11-29-17-20(14-24(29)25(30)31-2)19-7-9-23(10-8-19)28-16-18-12-21(26)15-22(27)13-18/h7-10,12-15,17,28H,3-6,11,16H2,1-2H3
InChIKeyNNUDEWWREDZZAZ-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.41
Rot. Bonds10

About methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate

methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate (PubChem CID 174552607) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate
PubChem CID174552607
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Namemethyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate
SMILESCCCCCCn1cc(-c2ccc(NCc3cc(F)cc(F)c3)cc2)cc1C(=O)OC
InChIInChI=1S/C25H28F2N2O2/c1-3-4-5-6-11-29-17-20(14-24(29)25(30)31-2)19-7-9-23(10-8-19)28-16-18-12-21(26)15-22(27)13-18/h7-10,12-15,17,28H,3-6,11,16H2,1-2H3
InChIKeyNNUDEWWREDZZAZ-UHFFFAOYSA-N
XLogP6.41
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate (CID 174552607) is methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate is CCCCCCn1cc(-c2ccc(NCc3cc(F)cc(F)c3)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate?
The InChIKey is NNUDEWWREDZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-3-4-5-6-11-29-17-20(14-24(29)25(30)31-2)19-7-9-23(10-8-19)28-16-18-12-21(26)15-22(27)13-18/h7-10,12-15,17,28H,3-6,11,16H2,1-2H3.
What are the key properties of methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate?
methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate is sourced from PubChem (CID 174552607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).