2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

C15H13F3N4O — CID 86791411

IUPAC2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cncnc1N1CCCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H13F3N4O/c16-10-4-3-9(12(17)13(10)18)15(23)21-11-7-19-8-20-14(11)22-5-1-2-6-22/h3-4,7-8H,1-2,5-6H2,(H,21,23)
InChIKeyGKVQHGVHPHRVMM-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.75
Rot. Bonds3

About 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (PubChem CID 86791411) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
PubChem CID86791411
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cncnc1N1CCCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H13F3N4O/c16-10-4-3-9(12(17)13(10)18)15(23)21-11-7-19-8-20-14(11)22-5-1-2-6-22/h3-4,7-8H,1-2,5-6H2,(H,21,23)
InChIKeyGKVQHGVHPHRVMM-UHFFFAOYSA-N
XLogP2.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-thiazole-5-carboxamide
CID 167893260
3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 167991124
2-(azepan-1-yl)-N-(2,5-difluorophenyl)pyridine-3-carboxamide
CID 84576375
N-(2,5-difluorophenyl)-2,3,4-trifluorobenzamide
CID 28560277
2,3,4-trifluoro-N-quinolin-5-ylbenzamide
CID 110868233
2-(oxan-2-yl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
CID 86791415
2,3,4-trifluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353165
methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 114214438
6-pyrrolidin-1-yl-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 84573602
2-iodo-N-(2-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 60788894
2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
CID 86815275
N-(4-chloro-2-iodophenyl)-2,3,4-trifluorobenzamide
CID 103766916

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The IUPAC name of 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (CID 86791411) is 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The canonical SMILES for 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is O=C(Nc1cncnc1N1CCCC1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The InChIKey is GKVQHGVHPHRVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c16-10-4-3-9(12(17)13(10)18)15(23)21-11-7-19-8-20-14(11)22-5-1-2-6-22/h3-4,7-8H,1-2,5-6H2,(H,21,23).
What are the key properties of 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide has a molecular weight of 322.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 86791411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).