1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide

C22H22ClF3N4O2 — CID 5459698

IUPAC1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide
SMILESCC1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C22H22ClF3N4O2/c1-21(9-5-12-30(21)19(31)15-7-3-2-4-8-15)20(32)28-11-6-10-27-18-17(23)13-16(14-29-18)22(24,25)26/h2-5,7-9,13-14H,6,10-12H2,1H3,(H,27,29)(H,28,32)
InChIKeyDEGVQWJPOBKJJE-UHFFFAOYSA-N
MW466.89 g/mol
LogP4.14
Rot. Bonds7

About 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide

1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide (PubChem CID 5459698) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide
PubChem CID5459698
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide
SMILESCC1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C22H22ClF3N4O2/c1-21(9-5-12-30(21)19(31)15-7-3-2-4-8-15)20(32)28-11-6-10-27-18-17(23)13-16(14-29-18)22(24,25)26/h2-5,7-9,13-14H,6,10-12H2,1H3,(H,27,29)(H,28,32)
InChIKeyDEGVQWJPOBKJJE-UHFFFAOYSA-N
XLogP4.14
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide?
The IUPAC name of 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide (CID 5459698) is 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide?
The canonical SMILES for 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide is CC1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide?
The InChIKey is DEGVQWJPOBKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-21(9-5-12-30(21)19(31)15-7-3-2-4-8-15)20(32)28-11-6-10-27-18-17(23)13-16(14-29-18)22(24,25)26/h2-5,7-9,13-14H,6,10-12H2,1H3,(H,27,29)(H,28,32).
What are the key properties of 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide?
1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide has a molecular weight of 466.89 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 5459698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).