N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C35H36F3N7O2 — CID 58525040

IUPACN-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnn(C)c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C35H36F3N7O2/c1-42-13-11-26(12-14-42)41-34(47)22-9-15-44(16-10-22)31-7-5-27(18-29(31)35(36,37)38)45-32(46)8-4-24-19-39-30-6-3-23(17-28(30)33(24)45)25-20-40-43(2)21-25/h3-8,17-22,26H,9-16H2,1-2H3,(H,41,47)
InChIKeyCPHKDXHCAWSMLU-UHFFFAOYSA-N
MW643.71 g/mol
LogP5.39
Rot. Bonds5

About N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 58525040) has the molecular formula C35H36F3N7O2 and a molecular weight of 643.71 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID58525040
Molecular FormulaC35H36F3N7O2
Molecular Weight643.71 g/mol
Exact Mass643.29
IUPAC NameN-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnn(C)c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C35H36F3N7O2/c1-42-13-11-26(12-14-42)41-34(47)22-9-15-44(16-10-22)31-7-5-27(18-29(31)35(36,37)38)45-32(46)8-4-24-19-39-30-6-3-23(17-28(30)33(24)45)25-20-40-43(2)21-25/h3-8,17-22,26H,9-16H2,1-2H3,(H,41,47)
InChIKeyCPHKDXHCAWSMLU-UHFFFAOYSA-N
XLogP5.39
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 58525040) is N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is CN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnn(C)c7)cc6c54)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is CPHKDXHCAWSMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O2/c1-42-13-11-26(12-14-42)41-34(47)22-9-15-44(16-10-22)31-7-5-27(18-29(31)35(36,37)38)45-32(46)8-4-24-19-39-30-6-3-23(17-28(30)33(24)45)25-20-40-43(2)21-25/h3-8,17-22,26H,9-16H2,1-2H3,(H,41,47).
What are the key properties of N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 643.71 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-1-[4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 58525040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).