N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide

C21H19F3N4O — CID 58267317

IUPACN-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
SMILESO=C(Nc1ccncc1)c1cccc(Cn2nc(C(F)(F)F)c3c2CCCC3)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-17-6-1-2-7-18(17)28(27-19)13-14-4-3-5-15(12-14)20(29)26-16-8-10-25-11-9-16/h3-5,8-12H,1-2,6-7,13H2,(H,25,26,29)
InChIKeyNPJYTMFPCPJNPG-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.48
Rot. Bonds4

About N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide

N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide (PubChem CID 58267317) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
PubChem CID58267317
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
SMILESO=C(Nc1ccncc1)c1cccc(Cn2nc(C(F)(F)F)c3c2CCCC3)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-17-6-1-2-7-18(17)28(27-19)13-14-4-3-5-15(12-14)20(29)26-16-8-10-25-11-9-16/h3-5,8-12H,1-2,6-7,13H2,(H,25,26,29)
InChIKeyNPJYTMFPCPJNPG-UHFFFAOYSA-N
XLogP4.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
The IUPAC name of N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide (CID 58267317) is N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
The canonical SMILES for N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide is O=C(Nc1ccncc1)c1cccc(Cn2nc(C(F)(F)F)c3c2CCCC3)c1.
What is the InChIKey of N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
The InChIKey is NPJYTMFPCPJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)19-17-6-1-2-7-18(17)28(27-19)13-14-4-3-5-15(12-14)20(29)26-16-8-10-25-11-9-16/h3-5,8-12H,1-2,6-7,13H2,(H,25,26,29).
What are the key properties of N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide has a molecular weight of 400.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-4-yl-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide is sourced from PubChem (CID 58267317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).