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

C18H19F2N3O5 — CID 162663628

IUPACN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)cc1
InChIInChI=1S/C18H19F2N3O5/c1-2-10-3-5-11(6-4-10)15(26)21-13-7-8-23(17(27)22-13)16-18(19,20)14(25)12(9-24)28-16/h3-8,12,14,16,24-25H,2,9H2,1H3,(H,21,22,26,27)/t12-,14-,16-/m1/s1
InChIKeyCFAHNMJGHMWALW-XNRPHZJLSA-N
MW395.36 g/mol
LogP0.94
Rot. Bonds5

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

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide (PubChem CID 162663628) has the molecular formula C18H19F2N3O5 and a molecular weight of 395.36 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide
PubChem CID162663628
Molecular FormulaC18H19F2N3O5
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)cc1
InChIInChI=1S/C18H19F2N3O5/c1-2-10-3-5-11(6-4-10)15(26)21-13-7-8-23(17(27)22-13)16-18(19,20)14(25)12(9-24)28-16/h3-8,12,14,16,24-25H,2,9H2,1H3,(H,21,22,26,27)/t12-,14-,16-/m1/s1
InChIKeyCFAHNMJGHMWALW-XNRPHZJLSA-N
XLogP0.94
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide (CID 162663628) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)cc1.
What is the InChIKey of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
The InChIKey is CFAHNMJGHMWALW-XNRPHZJLSA-N. The full InChI is InChI=1S/C18H19F2N3O5/c1-2-10-3-5-11(6-4-10)15(26)21-13-7-8-23(17(27)22-13)16-18(19,20)14(25)12(9-24)28-16/h3-8,12,14,16,24-25H,2,9H2,1H3,(H,21,22,26,27)/t12-,14-,16-/m1/s1.
What are the key properties of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide has a molecular weight of 395.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide is sourced from PubChem (CID 162663628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).