N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

C23H25F3N4O — CID 24826009

IUPACN-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCN(CCc1cccn1C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C23H25F3N4O/c1-28-14-5-6-17(28)13-15-29(2)22(31)16-9-11-18(12-10-16)30-20-8-4-3-7-19(20)21(27-30)23(24,25)26/h5-6,9-12,14H,3-4,7-8,13,15H2,1-2H3
InChIKeyRNNIUDSUAKMIFD-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.42
Rot. Bonds5

About N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 24826009) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID24826009
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC NameN-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCN(CCc1cccn1C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C23H25F3N4O/c1-28-14-5-6-17(28)13-15-29(2)22(31)16-9-11-18(12-10-16)30-20-8-4-3-7-19(20)21(27-30)23(24,25)26/h5-6,9-12,14H,3-4,7-8,13,15H2,1-2H3
InChIKeyRNNIUDSUAKMIFD-UHFFFAOYSA-N
XLogP4.42
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 24826009) is N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is CN(CCc1cccn1C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is RNNIUDSUAKMIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-28-14-5-6-17(28)13-15-29(2)22(31)16-9-11-18(12-10-16)30-20-8-4-3-7-19(20)21(27-30)23(24,25)26/h5-6,9-12,14H,3-4,7-8,13,15H2,1-2H3.
What are the key properties of N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 430.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1-methylpyrrol-2-yl)ethyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 24826009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).