4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide

C31H33F3N8O2 — CID 58366556

IUPAC4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H33F3N8O2/c1-21-3-4-22(30(43)36-25-15-24(31(32,33)34)16-26(17-25)40-7-5-39(2)6-8-40)14-29(21)42-20-28(37-38-42)23-13-27(19-35-18-23)41-9-11-44-12-10-41/h3-4,13-20H,5-12H2,1-2H3,(H,36,43)
InChIKeyLMNHEEMNMFBWKV-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.50
Rot. Bonds6

About 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide (PubChem CID 58366556) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
PubChem CID58366556
Molecular FormulaC31H33F3N8O2
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H33F3N8O2/c1-21-3-4-22(30(43)36-25-15-24(31(32,33)34)16-26(17-25)40-7-5-39(2)6-8-40)14-29(21)42-20-28(37-38-42)23-13-27(19-35-18-23)41-9-11-44-12-10-41/h3-4,13-20H,5-12H2,1-2H3,(H,36,43)
InChIKeyLMNHEEMNMFBWKV-UHFFFAOYSA-N
XLogP4.50
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide (CID 58366556) is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The InChIKey is LMNHEEMNMFBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-21-3-4-22(30(43)36-25-15-24(31(32,33)34)16-26(17-25)40-7-5-39(2)6-8-40)14-29(21)42-20-28(37-38-42)23-13-27(19-35-18-23)41-9-11-44-12-10-41/h3-4,13-20H,5-12H2,1-2H3,(H,36,43).
What are the key properties of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide has a molecular weight of 606.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).