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

C25H23F3N4O — CID 118139190

IUPAC4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O/c1-24(2,3)18-8-6-15(7-9-18)23(33)30-13-17-5-4-16(12-20(17)25(26,27)28)21-19-10-11-29-22(19)32-14-31-21/h4-12,14H,13H2,1-3H3,(H,30,33)(H,29,31,32)
InChIKeyTVOGHPMUJDSQML-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.87
Rot. Bonds4

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

4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 118139190) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID118139190
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O/c1-24(2,3)18-8-6-15(7-9-18)23(33)30-13-17-5-4-16(12-20(17)25(26,27)28)21-19-10-11-29-22(19)32-14-31-21/h4-12,14H,13H2,1-3H3,(H,30,33)(H,29,31,32)
InChIKeyTVOGHPMUJDSQML-UHFFFAOYSA-N
XLogP5.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide (CID 118139190) is 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is TVOGHPMUJDSQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-24(2,3)18-8-6-15(7-9-18)23(33)30-13-17-5-4-16(12-20(17)25(26,27)28)21-19-10-11-29-22(19)32-14-31-21/h4-12,14H,13H2,1-3H3,(H,30,33)(H,29,31,32).
What are the key properties of 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 452.48 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 118139190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).