3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide

C28H31F3N8O2 — CID 25172053

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(NCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N8O2/c1-18-4-5-20(14-26(18)39-17-25(35-36-39)22-16-33-37(3)19(22)2)27(40)34-21-6-7-24(23(15-21)28(29,30)31)32-8-9-38-10-12-41-13-11-38/h4-7,14-17,32H,8-13H2,1-3H3,(H,34,40)
InChIKeyOXBWTCDDDSKFQP-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.30
Rot. Bonds8

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 25172053) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID25172053
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(NCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N8O2/c1-18-4-5-20(14-26(18)39-17-25(35-36-39)22-16-33-37(3)19(22)2)27(40)34-21-6-7-24(23(15-21)28(29,30)31)32-8-9-38-10-12-41-13-11-38/h4-7,14-17,32H,8-13H2,1-3H3,(H,34,40)
InChIKeyOXBWTCDDDSKFQP-UHFFFAOYSA-N
XLogP4.30
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide (CID 25172053) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(NCCN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OXBWTCDDDSKFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-18-4-5-20(14-26(18)39-17-25(35-36-39)22-16-33-37(3)19(22)2)27(40)34-21-6-7-24(23(15-21)28(29,30)31)32-8-9-38-10-12-41-13-11-38/h4-7,14-17,32H,8-13H2,1-3H3,(H,34,40).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25172053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).