N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide

C23H19F3N4O3 — CID 162527223

IUPACN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
SMILESC=CC(=O)Nc1cccc2ccc(-c3cccc(C(=O)NCC(=O)NCC(F)(F)F)n3)cc12
InChIInChI=1S/C23H19F3N4O3/c1-2-20(31)30-18-7-3-5-14-9-10-15(11-16(14)18)17-6-4-8-19(29-17)22(33)27-12-21(32)28-13-23(24,25)26/h2-11H,1,12-13H2,(H,27,33)(H,28,32)(H,30,31)
InChIKeyFSJCEELRDPSZMV-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.43
Rot. Bonds7

About N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide

N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 162527223) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
PubChem CID162527223
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC NameN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
SMILESC=CC(=O)Nc1cccc2ccc(-c3cccc(C(=O)NCC(=O)NCC(F)(F)F)n3)cc12
InChIInChI=1S/C23H19F3N4O3/c1-2-20(31)30-18-7-3-5-14-9-10-15(11-16(14)18)17-6-4-8-19(29-17)22(33)27-12-21(32)28-13-23(24,25)26/h2-11H,1,12-13H2,(H,27,33)(H,28,32)(H,30,31)
InChIKeyFSJCEELRDPSZMV-UHFFFAOYSA-N
XLogP3.43
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide (CID 162527223) is N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide is C=CC(=O)Nc1cccc2ccc(-c3cccc(C(=O)NCC(=O)NCC(F)(F)F)n3)cc12.
What is the InChIKey of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
The InChIKey is FSJCEELRDPSZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-2-20(31)30-18-7-3-5-14-9-10-15(11-16(14)18)17-6-4-8-19(29-17)22(33)27-12-21(32)28-13-23(24,25)26/h2-11H,1,12-13H2,(H,27,33)(H,28,32)(H,30,31).
What are the key properties of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 456.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 162527223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).