N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide

C28H29F3N4O6 — CID 98058872

IUPACN-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
SMILESCCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1OCC
InChIInChI=1S/C28H29F3N4O6/c1-3-40-19-12-10-18(16-20(19)41-4-2)14-15-35-23-22(24(37)33-26(35)39)27(25(38)32-23,28(29,30)31)34-21(36)13-11-17-8-6-5-7-9-17/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,32,38)(H,34,36)(H,33,37,39)/t27-/m1/s1
InChIKeyZFSPMXPLYSBJKK-HHHXNRCGSA-N
MW574.56 g/mol
LogP3.04
Rot. Bonds11

About N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide

N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide (PubChem CID 98058872) has the molecular formula C28H29F3N4O6 and a molecular weight of 574.56 g/mol. Its IUPAC name is N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
PubChem CID98058872
Molecular FormulaC28H29F3N4O6
Molecular Weight574.56 g/mol
Exact Mass574.20
IUPAC NameN-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
SMILESCCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1OCC
InChIInChI=1S/C28H29F3N4O6/c1-3-40-19-12-10-18(16-20(19)41-4-2)14-15-35-23-22(24(37)33-26(35)39)27(25(38)32-23,28(29,30)31)34-21(36)13-11-17-8-6-5-7-9-17/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,32,38)(H,34,36)(H,33,37,39)/t27-/m1/s1
InChIKeyZFSPMXPLYSBJKK-HHHXNRCGSA-N
XLogP3.04
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide with MolForge

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Related Compounds

2-chloro-N-[(5R)-2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 98153226
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 2962323
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 5076697
N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 2968825
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592921
3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 38006736
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405846
N-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129843
2-[3-(3,4-diethoxyphenyl)propanoylamino]benzamide
CID 30395458
3-(3,4-diethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 92680043
4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid
CID 59405924

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
The IUPAC name of N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide (CID 98058872) is N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide is CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1OCC.
What is the InChIKey of N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
The InChIKey is ZFSPMXPLYSBJKK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29F3N4O6/c1-3-40-19-12-10-18(16-20(19)41-4-2)14-15-35-23-22(24(37)33-26(35)39)27(25(38)32-23,28(29,30)31)34-21(36)13-11-17-8-6-5-7-9-17/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,32,38)(H,34,36)(H,33,37,39)/t27-/m1/s1.
What are the key properties of N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide has a molecular weight of 574.56 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 98058872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).