N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide

C22H23F3N4O3 — CID 66829318

IUPACN-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(OC(F)(F)F)c2)ccc1OCC(C)(C)N
InChIInChI=1S/C22H23F3N4O3/c1-21(2,26)13-31-19-8-7-15(12-17(19)18-9-10-27-29(18)3)28-20(30)14-5-4-6-16(11-14)32-22(23,24)25/h4-12H,13,26H2,1-3H3,(H,28,30)
InChIKeyAVTBWNVWENEFTI-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.35
Rot. Bonds7

About N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide

N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 66829318) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide
PubChem CID66829318
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC NameN-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(OC(F)(F)F)c2)ccc1OCC(C)(C)N
InChIInChI=1S/C22H23F3N4O3/c1-21(2,26)13-31-19-8-7-15(12-17(19)18-9-10-27-29(18)3)28-20(30)14-5-4-6-16(11-14)32-22(23,24)25/h4-12H,13,26H2,1-3H3,(H,28,30)
InChIKeyAVTBWNVWENEFTI-UHFFFAOYSA-N
XLogP4.35
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 71157866
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 46834523
N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 91320016
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 46833683
N-[3-(2-methylpyrazol-3-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 91385964
3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide
CID 24889175
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 11670336
N-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928204
N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride
CID 161372591

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide (CID 66829318) is N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(OC(F)(F)F)c2)ccc1OCC(C)(C)N.
What is the InChIKey of N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is AVTBWNVWENEFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-21(2,26)13-31-19-8-7-15(12-17(19)18-9-10-27-29(18)3)28-20(30)14-5-4-6-16(11-14)32-22(23,24)25/h4-12H,13,26H2,1-3H3,(H,28,30).
What are the key properties of N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide?
N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 448.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 66829318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).