3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide

C24H25F3N6O2 — CID 70992702

IUPAC3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1-c1cnnc(N)n1
InChIInChI=1S/C24H25F3N6O2/c1-15-4-5-16(12-18(15)20-14-29-32-23(28)31-20)22(34)30-17-6-7-21(19(13-17)24(25,26)27)35-11-10-33-8-2-3-9-33/h4-7,12-14H,2-3,8-11H2,1H3,(H,30,34)(H2,28,31,32)
InChIKeyHYUGHPIEQIPNJD-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.17
Rot. Bonds7

About 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide

3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 70992702) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID70992702
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1-c1cnnc(N)n1
InChIInChI=1S/C24H25F3N6O2/c1-15-4-5-16(12-18(15)20-14-29-32-23(28)31-20)22(34)30-17-6-7-21(19(13-17)24(25,26)27)35-11-10-33-8-2-3-9-33/h4-7,12-14H,2-3,8-11H2,1H3,(H,30,34)(H2,28,31,32)
InChIKeyHYUGHPIEQIPNJD-UHFFFAOYSA-N
XLogP4.17
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
CID 58829593
3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 160777885
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
CID 163277063
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 46833683
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-fluoropyridine-3-carboxamide
CID 163276752
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
4-chloro-3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928368
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469
4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide
CID 66928778
3-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 16579252

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide (CID 70992702) is 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1-c1cnnc(N)n1.
What is the InChIKey of 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HYUGHPIEQIPNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-15-4-5-16(12-18(15)20-14-29-32-23(28)31-20)22(34)30-17-6-7-21(19(13-17)24(25,26)27)35-11-10-33-8-2-3-9-33/h4-7,12-14H,2-3,8-11H2,1H3,(H,30,34)(H2,28,31,32).
What are the key properties of 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 486.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70992702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).