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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Related Compounds

1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 127047435
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide
CID 71602722
3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71602770
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 155550884
4-methyl-3-[[5-(1-methylpyrazol-3-yl)-3-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155552522
4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155557936
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 156016687
3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide
CID 53464285
1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide
CID 53464347
2-(1-methylindazol-6-yl)-7-(morpholine-4-carbonyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605375

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).