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

C25H21ClF3N5O2 — CID 51001754

IUPAC2-chloro-N-[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)c1ccccc1Cl
InChIInChI=1S/C25H21ClF3N5O2/c26-19-6-2-1-5-17(19)24(35)33-20-12-15(7-8-21(20)36-25(27,28)29)16-4-3-11-34(13-16)23-18-9-10-30-22(18)31-14-32-23/h1-2,5-10,12,14,16H,3-4,11,13H2,(H,33,35)(H,30,31,32)
InChIKeyDTWBTZXNEONEBF-UHFFFAOYSA-N
MW515.92 g/mol
LogP6.15
Rot. Bonds5

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

2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 51001754) has the molecular formula C25H21ClF3N5O2 and a molecular weight of 515.92 g/mol. Its IUPAC name is 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
PubChem CID51001754
Molecular FormulaC25H21ClF3N5O2
Molecular Weight515.92 g/mol
Exact Mass515.13
IUPAC Name2-chloro-N-[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)c1ccccc1Cl
InChIInChI=1S/C25H21ClF3N5O2/c26-19-6-2-1-5-17(19)24(35)33-20-12-15(7-8-21(20)36-25(27,28)29)16-4-3-11-34(13-16)23-18-9-10-30-22(18)31-14-32-23/h1-2,5-10,12,14,16H,3-4,11,13H2,(H,33,35)(H,30,31,32)
InChIKeyDTWBTZXNEONEBF-UHFFFAOYSA-N
XLogP6.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide (CID 51001754) is 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-chloro-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)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is DTWBTZXNEONEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2/c26-19-6-2-1-5-17(19)24(35)33-20-12-15(7-8-21(20)36-25(27,28)29)16-4-3-11-34(13-16)23-18-9-10-30-22(18)31-14-32-23/h1-2,5-10,12,14,16H,3-4,11,13H2,(H,33,35)(H,30,31,32).
What are the key properties of 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 515.92 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 51001754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).