N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide

C21H15F3N4O — CID 118139095

IUPACN-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)16-7-5-15(6-8-16)20(29)26-11-13-1-3-14(4-2-13)18-17-9-10-25-19(17)28-12-27-18/h1-10,12H,11H2,(H,26,29)(H,25,27,28)
InChIKeyQZVFZENBCITUEM-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.57
Rot. Bonds4

About N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide

N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 118139095) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID118139095
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC NameN-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)16-7-5-15(6-8-16)20(29)26-11-13-1-3-14(4-2-13)18-17-9-10-25-19(17)28-12-27-18/h1-10,12H,11H2,(H,26,29)(H,25,27,28)
InChIKeyQZVFZENBCITUEM-UHFFFAOYSA-N
XLogP4.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 118139180
4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 169203987
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide
CID 57477916
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
4-(2-amino-2-oxoethoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 17452852
4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide
CID 169304013
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 112993165
4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 46393856
1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 118129205

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide (CID 118139095) is N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide is O=C(NCc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is QZVFZENBCITUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)16-7-5-15(6-8-16)20(29)26-11-13-1-3-14(4-2-13)18-17-9-10-25-19(17)28-12-27-18/h1-10,12H,11H2,(H,26,29)(H,25,27,28).
What are the key properties of N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide?
N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 396.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118139095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).