N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide

C25H22F3N5O2 — CID 51001753

IUPACN-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H22F3N5O2/c26-25(27,28)35-21-9-8-17(13-20(21)32-24(34)16-5-2-1-3-6-16)18-7-4-12-33(14-18)23-19-10-11-29-22(19)30-15-31-23/h1-3,5-6,8-11,13,15,18H,4,7,12,14H2,(H,32,34)(H,29,30,31)
InChIKeyZVUVJELHJJAKFE-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.49
Rot. Bonds5

About N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide

N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 51001753) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
PubChem CID51001753
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC NameN-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H22F3N5O2/c26-25(27,28)35-21-9-8-17(13-20(21)32-24(34)16-5-2-1-3-6-16)18-7-4-12-33(14-18)23-19-10-11-29-22(19)30-15-31-23/h1-3,5-6,8-11,13,15,18H,4,7,12,14H2,(H,32,34)(H,29,30,31)
InChIKeyZVUVJELHJJAKFE-UHFFFAOYSA-N
XLogP5.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide (CID 51001753) is N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is ZVUVJELHJJAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c26-25(27,28)35-21-9-8-17(13-20(21)32-24(34)16-5-2-1-3-6-16)18-7-4-12-33(14-18)23-19-10-11-29-22(19)30-15-31-23/h1-3,5-6,8-11,13,15,18H,4,7,12,14H2,(H,32,34)(H,29,30,31).
What are the key properties of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 481.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 51001753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).