1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide

C44H52F3N6O10P — CID 11636528

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide (PubChem CID 11636528) has the molecular formula C44H52F3N6O10P and a molecular weight of 912.90 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide
• PubChem CID: 11636528
• Molecular Formula: C44H52F3N6O10P
• Molecular Weight: 912.90 g/mol
• Exact Mass: 912.34
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C(=O)NCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H52F3N6O10P/c1-28(2)53(29(3)4)64(61-24-10-21-48)63-36-25-38(52-26-35(40(55)51-42(52)57)39(54)49-22-23-50-41(56)44(45,46)47)62-37(36)27-60-43(30-11-8-7-9-12-30,31-13-17-33(58-5)18-14-31)32-15-19-34(59-6)20-16-32/h7-9,11-20,26,28-29,36-38H,10,22-25,27H2,1-6H3,(H,49,54)(H,50,56)(H,51,55,57)/t36-,37+,38+,64?/m0/s1
• InChIKey: GDDMUPZPAQDRDI-UMFTULFTSA-N
• XLogP: 5.92
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.90
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide (CID 11636528) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C(=O)NCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide?

The InChIKey is GDDMUPZPAQDRDI-UMFTULFTSA-N. The full InChI is InChI=1S/C44H52F3N6O10P/c1-28(2)53(29(3)4)64(61-24-10-21-48)63-36-25-38(52-26-35(40(55)51-42(52)57)39(54)49-22-23-50-41(56)44(45,46)47)62-37(36)27-60-43(30-11-8-7-9-12-30,31-13-17-33(58-5)18-14-31)32-15-19-34(59-6)20-16-32/h7-9,11-20,26,28-29,36-38H,10,22-25,27H2,1-6H3,(H,49,54)(H,50,56)(H,51,55,57)/t36-,37+,38+,64?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide has a molecular weight of 912.90 g/mol, XLogP of 5.92, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 11636528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).