N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide

C19H20F3N3O5 — CID 5275932

IUPACN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3C(F)(F)F)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20F3N3O5/c1-2-10-9-25(18(29)24-16(10)27)15-7-13(26)14(30-15)8-23-17(28)11-5-3-4-6-12(11)19(20,21)22/h3-6,9,13-15,26H,2,7-8H2,1H3,(H,23,28)(H,24,27,29)/t13-,14+,15+/m0/s1
InChIKeyBWHRKTYPMLVIOM-RRFJBIMHSA-N
MW427.38 g/mol
LogP1.20
Rot. Bonds5

About N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 5275932) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID5275932
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3C(F)(F)F)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20F3N3O5/c1-2-10-9-25(18(29)24-16(10)27)15-7-13(26)14(30-15)8-23-17(28)11-5-3-4-6-12(11)19(20,21)22/h3-6,9,13-15,26H,2,7-8H2,1H3,(H,23,28)(H,24,27,29)/t13-,14+,15+/m0/s1
InChIKeyBWHRKTYPMLVIOM-RRFJBIMHSA-N
XLogP1.20
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide (CID 5275932) is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide is CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3C(F)(F)F)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is BWHRKTYPMLVIOM-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-2-10-9-25(18(29)24-16(10)27)15-7-13(26)14(30-15)8-23-17(28)11-5-3-4-6-12(11)19(20,21)22/h3-6,9,13-15,26H,2,7-8H2,1H3,(H,23,28)(H,24,27,29)/t13-,14+,15+/m0/s1.
What are the key properties of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 427.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 5275932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).