4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide

C25H23F3N6O2S — CID 58366527

IUPAC4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C25H23F3N6O2S/c1-16-2-3-18(10-22(16)34-14-21(31-32-34)23-12-29-15-37-23)24(35)30-20-9-17(8-19(11-20)25(26,27)28)13-33-4-6-36-7-5-33/h2-3,8-12,14-15H,4-7,13H2,1H3,(H,30,35)
InChIKeyCICSYKHXEXRFBB-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.80
Rot. Bonds6

About 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide

4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (PubChem CID 58366527) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
PubChem CID58366527
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C25H23F3N6O2S/c1-16-2-3-18(10-22(16)34-14-21(31-32-34)23-12-29-15-37-23)24(35)30-20-9-17(8-19(11-20)25(26,27)28)13-33-4-6-36-7-5-33/h2-3,8-12,14-15H,4-7,13H2,1H3,(H,30,35)
InChIKeyCICSYKHXEXRFBB-UHFFFAOYSA-N
XLogP4.80
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (CID 58366527) is 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.
What is the InChIKey of 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The InChIKey is CICSYKHXEXRFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-16-2-3-18(10-22(16)34-14-21(31-32-34)23-12-29-15-37-23)24(35)30-20-9-17(8-19(11-20)25(26,27)28)13-33-4-6-36-7-5-33/h2-3,8-12,14-15H,4-7,13H2,1H3,(H,30,35).
What are the key properties of 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide has a molecular weight of 528.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).