N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide

C22H27F3N4O7 — CID 59119800

IUPACN-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
SMILESCc1cn([C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OCCNC(=O)C(F)(F)F)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C22H27F3N4O7/c1-13-10-28(21(33)29(18(13)31)12-34-11-14-5-3-2-4-6-14)19-17(16(30)15(9-26)36-19)35-8-7-27-20(32)22(23,24)25/h2-6,10,15-17,19,30H,7-9,11-12,26H2,1H3,(H,27,32)/t15-,16-,17-,19-/m1/s1
InChIKeyPNXOFABZLYJQKL-YWTNHNAXSA-N
MW516.47 g/mol
LogP-0.23
Rot. Bonds10

About N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide

N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide (PubChem CID 59119800) has the molecular formula C22H27F3N4O7 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
PubChem CID59119800
Molecular FormulaC22H27F3N4O7
Molecular Weight516.47 g/mol
Exact Mass516.18
IUPAC NameN-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
SMILESCc1cn([C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OCCNC(=O)C(F)(F)F)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C22H27F3N4O7/c1-13-10-28(21(33)29(18(13)31)12-34-11-14-5-3-2-4-6-14)19-17(16(30)15(9-26)36-19)35-8-7-27-20(32)22(23,24)25/h2-6,10,15-17,19,30H,7-9,11-12,26H2,1H3,(H,27,32)/t15-,16-,17-,19-/m1/s1
InChIKeyPNXOFABZLYJQKL-YWTNHNAXSA-N
XLogP-0.23
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
CID 59119815
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11844063
[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11479329
1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59119814
1-[(2R,4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 58062025
2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
CID 20707005
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10930571
methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
CID 171482751
5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 11606312
N-[2-[2-[3-(5-deuterio-4-hydroxyoxolan-2-yl)-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl]acetamide;N-[5-[3-(5-deuterio-4-hydroxyoxolan-2-yl)-5-methyl-2,6-dioxopyrimidin-1-yl]pentyl]acetamide;N-[3-[3-(5-deuterio-4-hydroxyoxolan-2-yl)-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]-2,2,2-trifluoroacetamide;tris(tritiooxymethane)
CID 165022478

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide (CID 59119800) is N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide is Cc1cn([C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OCCNC(=O)C(F)(F)F)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
The InChIKey is PNXOFABZLYJQKL-YWTNHNAXSA-N. The full InChI is InChI=1S/C22H27F3N4O7/c1-13-10-28(21(33)29(18(13)31)12-34-11-14-5-3-2-4-6-14)19-17(16(30)15(9-26)36-19)35-8-7-27-20(32)22(23,24)25/h2-6,10,15-17,19,30H,7-9,11-12,26H2,1H3,(H,27,32)/t15-,16-,17-,19-/m1/s1.
What are the key properties of N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide has a molecular weight of 516.47 g/mol, XLogP of -0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59119800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).