N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide

C25H27F3N4O3 — CID 66928026

IUPACN-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C25H27F3N4O3/c1-31-22(8-9-29-31)21-17-20(30-24(33)18-4-2-5-19(16-18)25(26,27)28)6-7-23(21)35-13-3-10-32-11-14-34-15-12-32/h2,4-9,16-17H,3,10-15H2,1H3,(H,30,33)
InChIKeyMTFXMSJGIWXDIR-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.46
Rot. Bonds8

About N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide

N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66928026) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID66928026
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C25H27F3N4O3/c1-31-22(8-9-29-31)21-17-20(30-24(33)18-4-2-5-19(16-18)25(26,27)28)6-7-23(21)35-13-3-10-32-11-14-34-15-12-32/h2,4-9,16-17H,3,10-15H2,1H3,(H,30,33)
InChIKeyMTFXMSJGIWXDIR-UHFFFAOYSA-N
XLogP4.46
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 11670336
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
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
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-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928204
N-[3-(2-methylpyrazol-3-yl)-4-[[(3R)-morpholin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66928046
N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 68887718
N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 66927982
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
2,4-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 46833073
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 46834523

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide (CID 66928026) is N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MTFXMSJGIWXDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-31-22(8-9-29-31)21-17-20(30-24(33)18-4-2-5-19(16-18)25(26,27)28)6-7-23(21)35-13-3-10-32-11-14-34-15-12-32/h2,4-9,16-17H,3,10-15H2,1H3,(H,30,33).
What are the key properties of N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 488.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66928026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).