N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide

C25H20F3N3O2 — CID 167595464

IUPACN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide
SMILESN#Cc1ccc2c(c1)C(=O)C(C(=O)Nc1ccc(N3C4CCC3CC4)cc1C(F)(F)F)=CC2
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)21-12-18(31-16-4-5-17(31)7-6-16)8-10-22(21)30-24(33)19-9-3-15-2-1-14(13-29)11-20(15)23(19)32/h1-2,8-12,16-17H,3-7H2,(H,30,33)
InChIKeyIZUBMRFSPYVPAZ-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.01
Rot. Bonds3

About N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide

N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide (PubChem CID 167595464) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide
PubChem CID167595464
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide
SMILESN#Cc1ccc2c(c1)C(=O)C(C(=O)Nc1ccc(N3C4CCC3CC4)cc1C(F)(F)F)=CC2
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)21-12-18(31-16-4-5-17(31)7-6-16)8-10-22(21)30-24(33)19-9-3-15-2-1-14(13-29)11-20(15)23(19)32/h1-2,8-12,16-17H,3-7H2,(H,30,33)
InChIKeyIZUBMRFSPYVPAZ-UHFFFAOYSA-N
XLogP5.01
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide?
The IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide (CID 167595464) is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide?
The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide is N#Cc1ccc2c(c1)C(=O)C(C(=O)Nc1ccc(N3C4CCC3CC4)cc1C(F)(F)F)=CC2.
What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide?
The InChIKey is IZUBMRFSPYVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c26-25(27,28)21-12-18(31-16-4-5-17(31)7-6-16)8-10-22(21)30-24(33)19-9-3-15-2-1-14(13-29)11-20(15)23(19)32/h1-2,8-12,16-17H,3-7H2,(H,30,33).
What are the key properties of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide?
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-7-cyano-1-oxo-4H-naphthalene-2-carboxamide is sourced from PubChem (CID 167595464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).