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

C27H24F3N7O3S — CID 58366464

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(=O)C5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H24F3N7O3S/c1-15-3-4-18(9-23(15)37-14-22(34-35-37)24-11-31-26(41-24)32-16(2)38)25(40)33-20-8-17(7-19(10-20)27(28,29)30)12-36-6-5-21(39)13-36/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,33,40)(H,31,32,38)
InChIKeyVIIWUDIOYCECIJ-UHFFFAOYSA-N
MW583.60 g/mol
LogP4.70
Rot. Bonds7

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366464) has the molecular formula C27H24F3N7O3S and a molecular weight of 583.60 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366464
Molecular FormulaC27H24F3N7O3S
Molecular Weight583.60 g/mol
Exact Mass583.16
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(=O)C5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H24F3N7O3S/c1-15-3-4-18(9-23(15)37-14-22(34-35-37)24-11-31-26(41-24)32-16(2)38)25(40)33-20-8-17(7-19(10-20)27(28,29)30)12-36-6-5-21(39)13-36/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,33,40)(H,31,32,38)
InChIKeyVIIWUDIOYCECIJ-UHFFFAOYSA-N
XLogP4.70
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030149
N-(5-(1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030150
4-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030714
4-ethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54581006
4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 155516417
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 155513428
2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 168273223
N-(1,3-benzothiazol-2-yl)-2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]acetamide
CID 168293977
(3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
CID 171713917
1-[(3-methylphenyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448743
1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448875

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366464) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)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-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(=O)C5)cc(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-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VIIWUDIOYCECIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3S/c1-15-3-4-18(9-23(15)37-14-22(34-35-37)24-11-31-26(41-24)32-16(2)38)25(40)33-20-8-17(7-19(10-20)27(28,29)30)12-36-6-5-21(39)13-36/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,33,40)(H,31,32,38).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 583.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).