N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C49H49FN4O9 — CID 54540887

IUPACN-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@](O)(C3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O)cc1
InChIInChI=1S/C49H49FN4O9/c1-60-36-22-18-34(19-23-36)48(33-14-8-5-9-15-33,35-20-24-37(61-2)25-21-35)42(55)41-43(56)49(59,47(62-3)27-30-53(31-28-47)39-17-11-10-16-38(39)50)45(63-41)54-29-26-40(52-46(54)58)51-44(57)32-12-6-4-7-13-32/h4-26,29,41-43,45,55-56,59H,27-28,30-31H2,1-3H3,(H,51,52,57,58)/t41-,42?,43-,45-,49-/m1/s1
InChIKeyZDCULKLDIBLOIG-YZGQWTCKSA-N
MW856.95 g/mol
LogP5.72
Rot. Bonds13

About N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 54540887) has the molecular formula C49H49FN4O9 and a molecular weight of 856.95 g/mol. Its IUPAC name is N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID54540887
Molecular FormulaC49H49FN4O9
Molecular Weight856.95 g/mol
Exact Mass856.35
IUPAC NameN-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@](O)(C3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O)cc1
InChIInChI=1S/C49H49FN4O9/c1-60-36-22-18-34(19-23-36)48(33-14-8-5-9-15-33,35-20-24-37(61-2)25-21-35)42(55)41-43(56)49(59,47(62-3)27-30-53(31-28-47)39-17-11-10-16-38(39)50)45(63-41)54-29-26-40(52-46(54)58)51-44(57)32-12-6-4-7-13-32/h4-26,29,41-43,45,55-56,59H,27-28,30-31H2,1-3H3,(H,51,52,57,58)/t41-,42?,43-,45-,49-/m1/s1
InChIKeyZDCULKLDIBLOIG-YZGQWTCKSA-N
XLogP5.72
TPSA164.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.95
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 54540887) is N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@](O)(C3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O)cc1.
What is the InChIKey of N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is ZDCULKLDIBLOIG-YZGQWTCKSA-N. The full InChI is InChI=1S/C49H49FN4O9/c1-60-36-22-18-34(19-23-36)48(33-14-8-5-9-15-33,35-20-24-37(61-2)25-21-35)42(55)41-43(56)49(59,47(62-3)27-30-53(31-28-47)39-17-11-10-16-38(39)50)45(63-41)54-29-26-40(52-46(54)58)51-44(57)32-12-6-4-7-13-32/h4-26,29,41-43,45,55-56,59H,27-28,30-31H2,1-3H3,(H,51,52,57,58)/t41-,42?,43-,45-,49-/m1/s1.
What are the key properties of N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 856.95 g/mol, XLogP of 5.72, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 54540887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).