N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide

C21H17F4N5O3S — CID 86762207

IUPACN-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCc1cc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)cs1
InChIInChI=1S/C21H17F4N5O3S/c1-10-6-15-17(18(32)29(3)20(33)28(15)2)30(10)8-16(31)27-19-26-14(9-34-19)11-4-5-12(13(22)7-11)21(23,24)25/h4-7,9H,8H2,1-3H3,(H,26,27,31)
InChIKeyDVEXKZCKMAEQGO-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.27
Rot. Bonds4

About N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide

N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (PubChem CID 86762207) has the molecular formula C21H17F4N5O3S and a molecular weight of 495.46 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
PubChem CID86762207
Molecular FormulaC21H17F4N5O3S
Molecular Weight495.46 g/mol
Exact Mass495.10
IUPAC NameN-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCc1cc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)cs1
InChIInChI=1S/C21H17F4N5O3S/c1-10-6-15-17(18(32)29(3)20(33)28(15)2)30(10)8-16(31)27-19-26-14(9-34-19)11-4-5-12(13(22)7-11)21(23,24)25/h4-7,9H,8H2,1-3H3,(H,26,27,31)
InChIKeyDVEXKZCKMAEQGO-UHFFFAOYSA-N
XLogP3.27
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide with MolForge

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Related Compounds

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 46947247
N-[4-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86762210
2-(3-cyclopropyl-1,6-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87293373
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 90181119
2-(5,7-dimethyl-4,6-dioxo-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 53390111
N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86662202
N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
CID 87388778
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32938737
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32936666
2-[(5-amino-8-methyl-7-oxo-2,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)amino]-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 89120113
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26176224
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,7-dimethyl-5-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 87424153

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (CID 86762207) is N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is Cc1cc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)cs1.
What is the InChIKey of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The InChIKey is DVEXKZCKMAEQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O3S/c1-10-6-15-17(18(32)29(3)20(33)28(15)2)30(10)8-16(31)27-19-26-14(9-34-19)11-4-5-12(13(22)7-11)21(23,24)25/h4-7,9H,8H2,1-3H3,(H,26,27,31).
What are the key properties of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide has a molecular weight of 495.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 86762207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).