3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide

C25H19F2N3O3 — CID 174737257

IUPAC3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(F)c2)cc(-c2ccccc2)n1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H19F2N3O3/c26-20-11-10-18(12-21(20)27)19-13-22(16-4-2-1-3-5-16)30(23(19)24(28)31)14-15-6-8-17(9-7-15)25(32)29-33/h1-13,33H,14H2,(H2,28,31)(H,29,32)
InChIKeyLMUVDPQAFHVPIQ-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.37
Rot. Bonds6

About 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide

3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide (PubChem CID 174737257) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide
PubChem CID174737257
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC Name3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(F)c2)cc(-c2ccccc2)n1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H19F2N3O3/c26-20-11-10-18(12-21(20)27)19-13-22(16-4-2-1-3-5-16)30(23(19)24(28)31)14-15-6-8-17(9-7-15)25(32)29-33/h1-13,33H,14H2,(H2,28,31)(H,29,32)
InChIKeyLMUVDPQAFHVPIQ-UHFFFAOYSA-N
XLogP4.37
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide (CID 174737257) is 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide is NC(=O)c1c(-c2ccc(F)c(F)c2)cc(-c2ccccc2)n1Cc1ccc(C(=O)NO)cc1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide?
The InChIKey is LMUVDPQAFHVPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c26-20-11-10-18(12-21(20)27)19-13-22(16-4-2-1-3-5-16)30(23(19)24(28)31)14-15-6-8-17(9-7-15)25(32)29-33/h1-13,33H,14H2,(H2,28,31)(H,29,32).
What are the key properties of 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide?
3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenylpyrrole-2-carboxamide is sourced from PubChem (CID 174737257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).