N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

C20H23F2N3O8 — CID 162567796

IUPACN-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccn(C3CO[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H23F2N3O8/c1-30-11-6-10(7-12(31-2)16(11)32-3)18(28)23-15-4-5-25(19(29)24-15)14-9-33-13(8-26)17(27)20(14,21)22/h4-7,13-14,17,26-27H,8-9H2,1-3H3,(H,23,24,28,29)/t13-,14?,17-/m1/s1
InChIKeyDYJICCYIUXSKGW-SNVMCYLTSA-N
MW471.41 g/mol
LogP0.45
Rot. Bonds7

About N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (PubChem CID 162567796) has the molecular formula C20H23F2N3O8 and a molecular weight of 471.41 g/mol. Its IUPAC name is N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
PubChem CID162567796
Molecular FormulaC20H23F2N3O8
Molecular Weight471.41 g/mol
Exact Mass471.15
IUPAC NameN-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccn(C3CO[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H23F2N3O8/c1-30-11-6-10(7-12(31-2)16(11)32-3)18(28)23-15-4-5-25(19(29)24-15)14-9-33-13(8-26)17(27)20(14,21)22/h4-7,13-14,17,26-27H,8-9H2,1-3H3,(H,23,24,28,29)/t13-,14?,17-/m1/s1
InChIKeyDYJICCYIUXSKGW-SNVMCYLTSA-N
XLogP0.45
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 51704357
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
CID 90153574
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methoxy-5-methylbenzamide
CID 161308061
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 140703565
N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
CID 140703548
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 157055098

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (CID 162567796) is N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccn(C3CO[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)cc(OC)c1OC.
What is the InChIKey of N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is DYJICCYIUXSKGW-SNVMCYLTSA-N. The full InChI is InChI=1S/C20H23F2N3O8/c1-30-11-6-10(7-12(31-2)16(11)32-3)18(28)23-15-4-5-25(19(29)24-15)14-9-33-13(8-26)17(27)20(14,21)22/h4-7,13-14,17,26-27H,8-9H2,1-3H3,(H,23,24,28,29)/t13-,14?,17-/m1/s1.
What are the key properties of N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?
N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 471.41 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5R,6R)-4,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 162567796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).