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

C28H30F3N7O2 — CID 58366954

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCC(O)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O2/c1-17-4-5-20(12-26(17)38-16-25(34-35-38)24-14-32-36(3)18(24)2)27(40)33-22-11-19(10-21(13-22)28(29,30)31)15-37-8-6-23(39)7-9-37/h4-5,10-14,16,23,39H,6-9,15H2,1-3H3,(H,33,40)
InChIKeyGTDUCVOUGUKFAY-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.51
Rot. Bonds6

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366954) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366954
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCC(O)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O2/c1-17-4-5-20(12-26(17)38-16-25(34-35-38)24-14-32-36(3)18(24)2)27(40)33-22-11-19(10-21(13-22)28(29,30)31)15-37-8-6-23(39)7-9-37/h4-5,10-14,16,23,39H,6-9,15H2,1-3H3,(H,33,40)
InChIKeyGTDUCVOUGUKFAY-UHFFFAOYSA-N
XLogP4.51
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
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-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366954) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCC(O)CC3)cc(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-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is GTDUCVOUGUKFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-17-4-5-20(12-26(17)38-16-25(34-35-38)24-14-32-36(3)18(24)2)27(40)33-22-11-19(10-21(13-22)28(29,30)31)15-37-8-6-23(39)7-9-37/h4-5,10-14,16,23,39H,6-9,15H2,1-3H3,(H,33,40).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 553.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 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-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).