3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C26H25F4N7O2 — CID 58366990

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCOCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H25F4N7O2/c1-15-4-5-17(10-22(15)37-14-21(33-34-37)19-13-31-35(3)16(19)2)25(38)32-18-11-20(26(28,29)30)24(27)23(12-18)36-6-8-39-9-7-36/h4-5,10-14H,6-9H2,1-3H3,(H,32,38)
InChIKeyFZLAEIOJASAUPW-UHFFFAOYSA-N
MW543.53 g/mol
LogP4.53
Rot. Bonds5

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366990) has the molecular formula C26H25F4N7O2 and a molecular weight of 543.53 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366990
Molecular FormulaC26H25F4N7O2
Molecular Weight543.53 g/mol
Exact Mass543.20
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCOCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H25F4N7O2/c1-15-4-5-17(10-22(15)37-14-21(33-34-37)19-13-31-35(3)16(19)2)25(38)32-18-11-20(26(28,29)30)24(27)23(12-18)36-6-8-39-9-7-36/h4-5,10-14H,6-9H2,1-3H3,(H,32,38)
InChIKeyFZLAEIOJASAUPW-UHFFFAOYSA-N
XLogP4.53
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366990) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCOCC3)c(F)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]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is FZLAEIOJASAUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O2/c1-15-4-5-17(10-22(15)37-14-21(33-34-37)19-13-31-35(3)16(19)2)25(38)32-18-11-20(26(28,29)30)24(27)23(12-18)36-6-8-39-9-7-36/h4-5,10-14H,6-9H2,1-3H3,(H,32,38).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 543.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).