N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide

C40H44F3N3O8 — CID 54555450

IUPACN-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@@]2(C=CCCCCCNC(=O)C(F)(F)F)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H44F3N3O8/c1-27-25-46(37(50)45-35(27)48)34-24-33(47)38(54-34,22-10-5-4-6-11-23-44-36(49)40(41,42)43)26-53-39(28-12-8-7-9-13-28,29-14-18-31(51-2)19-15-29)30-16-20-32(52-3)21-17-30/h7-10,12-22,25,33-34,47H,4-6,11,23-24,26H2,1-3H3,(H,44,49)(H,45,48,50)/t33-,34+,38+/m0/s1
InChIKeyZMVULYHNINMVSH-ZVRNNNLDSA-N
MW751.80 g/mol
LogP5.68
Rot. Bonds16

About N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide

N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide (PubChem CID 54555450) has the molecular formula C40H44F3N3O8 and a molecular weight of 751.80 g/mol. Its IUPAC name is N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide
PubChem CID54555450
Molecular FormulaC40H44F3N3O8
Molecular Weight751.80 g/mol
Exact Mass751.31
IUPAC NameN-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@@]2(C=CCCCCCNC(=O)C(F)(F)F)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H44F3N3O8/c1-27-25-46(37(50)45-35(27)48)34-24-33(47)38(54-34,22-10-5-4-6-11-23-44-36(49)40(41,42)43)26-53-39(28-12-8-7-9-13-28,29-14-18-31(51-2)19-15-29)30-16-20-32(52-3)21-17-30/h7-10,12-22,25,33-34,47H,4-6,11,23-24,26H2,1-3H3,(H,44,49)(H,45,48,50)/t33-,34+,38+/m0/s1
InChIKeyZMVULYHNINMVSH-ZVRNNNLDSA-N
XLogP5.68
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide (CID 54555450) is N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@@]2(C=CCCCCCNC(=O)C(F)(F)F)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZMVULYHNINMVSH-ZVRNNNLDSA-N. The full InChI is InChI=1S/C40H44F3N3O8/c1-27-25-46(37(50)45-35(27)48)34-24-33(47)38(54-34,22-10-5-4-6-11-23-44-36(49)40(41,42)43)26-53-39(28-12-8-7-9-13-28,29-14-18-31(51-2)19-15-29)30-16-20-32(52-3)21-17-30/h7-10,12-22,25,33-34,47H,4-6,11,23-24,26H2,1-3H3,(H,44,49)(H,45,48,50)/t33-,34+,38+/m0/s1.
What are the key properties of N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide?
N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 751.80 g/mol, XLogP of 5.68, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 54555450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).