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

C19H21F2N3O8 — CID 90153574

IUPACN-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccn(C3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c(OC)c1OC
InChIInChI=1S/C19H21F2N3O8/c1-29-10-5-4-9(13(30-2)14(10)31-3)16(27)22-12-6-7-24(18(28)23-12)17-19(20,21)15(26)11(8-25)32-17/h4-7,11,15,17,25-26H,8H2,1-3H3,(H,22,23,27,28)/t11-,15-,17?/m1/s1
InChIKeyHBOOJWIYACTWCV-SCFZEWGBSA-N
MW457.39 g/mol
LogP0.41
Rot. Bonds7

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

N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide (PubChem CID 90153574) has the molecular formula C19H21F2N3O8 and a molecular weight of 457.39 g/mol. Its IUPAC name is N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
PubChem CID90153574
Molecular FormulaC19H21F2N3O8
Molecular Weight457.39 g/mol
Exact Mass457.13
IUPAC NameN-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccn(C3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c(OC)c1OC
InChIInChI=1S/C19H21F2N3O8/c1-29-10-5-4-9(13(30-2)14(10)31-3)16(27)22-12-6-7-24(18(28)23-12)17-19(20,21)15(26)11(8-25)32-17/h4-7,11,15,17,25-26H,8H2,1-3H3,(H,22,23,27,28)/t11-,15-,17?/m1/s1
InChIKeyHBOOJWIYACTWCV-SCFZEWGBSA-N
XLogP0.41
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide (CID 90153574) is N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)Nc2ccn(C3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)c(OC)c1OC.
What is the InChIKey of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide?
The InChIKey is HBOOJWIYACTWCV-SCFZEWGBSA-N. The full InChI is InChI=1S/C19H21F2N3O8/c1-29-10-5-4-9(13(30-2)14(10)31-3)16(27)22-12-6-7-24(18(28)23-12)17-19(20,21)15(26)11(8-25)32-17/h4-7,11,15,17,25-26H,8H2,1-3H3,(H,22,23,27,28)/t11-,15-,17?/m1/s1.
What are the key properties of N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide?
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide has a molecular weight of 457.39 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 90153574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).