3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide

C27H28F3N7O2S — CID 25170396

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CNC(C)C)c(C)c(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H28F3N7O2S/c1-14(2)31-11-19-8-20(10-21(16(19)4)27(28,29)30)34-25(39)18-7-6-15(3)23(9-18)37-13-22(35-36-37)24-12-32-26(40-24)33-17(5)38/h6-10,12-14,31H,11H2,1-5H3,(H,34,39)(H,32,33,38)
InChIKeyQCCOKAGDRPYIBZ-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.74
Rot. Bonds8

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25170396) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25170396
Molecular FormulaC27H28F3N7O2S
Molecular Weight571.63 g/mol
Exact Mass571.20
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CNC(C)C)c(C)c(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H28F3N7O2S/c1-14(2)31-11-19-8-20(10-21(16(19)4)27(28,29)30)34-25(39)18-7-6-15(3)23(9-18)37-13-22(35-36-37)24-12-32-26(40-24)33-17(5)38/h6-10,12-14,31H,11H2,1-5H3,(H,34,39)(H,32,33,38)
InChIKeyQCCOKAGDRPYIBZ-UHFFFAOYSA-N
XLogP5.74
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 25170396) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CNC(C)C)c(C)c(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QCCOKAGDRPYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c1-14(2)31-11-19-8-20(10-21(16(19)4)27(28,29)30)34-25(39)18-7-6-15(3)23(9-18)37-13-22(35-36-37)24-12-32-26(40-24)33-17(5)38/h6-10,12-14,31H,11H2,1-5H3,(H,34,39)(H,32,33,38).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 571.63 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25170396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).