2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C21H24F3N5O6 — CID 172769116

IUPAC2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESNC(=O)C1(CO)OCCC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H24F3N5O6/c22-13-7-12(8-14(23)18(13)24)15-9-29(27-26-15)16-1-4-35-21(11-30,20(25)32)19(16)34-10-17(31)28-2-5-33-6-3-28/h7-9,16,19,30H,1-6,10-11H2,(H2,25,32)
InChIKeyMSECUWLMMSHMLQ-UHFFFAOYSA-N
MW499.45 g/mol
LogP-0.22
Rot. Bonds7

About 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 172769116) has the molecular formula C21H24F3N5O6 and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID172769116
Molecular FormulaC21H24F3N5O6
Molecular Weight499.45 g/mol
Exact Mass499.17
IUPAC Name2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESNC(=O)C1(CO)OCCC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H24F3N5O6/c22-13-7-12(8-14(23)18(13)24)15-9-29(27-26-15)16-1-4-35-21(11-30,20(25)32)19(16)34-10-17(31)28-2-5-33-6-3-28/h7-9,16,19,30H,1-6,10-11H2,(H2,25,32)
InChIKeyMSECUWLMMSHMLQ-UHFFFAOYSA-N
XLogP-0.22
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 172769116) is 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is NC(=O)C1(CO)OCCC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is MSECUWLMMSHMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O6/c22-13-7-12(8-14(23)18(13)24)15-9-29(27-26-15)16-1-4-35-21(11-30,20(25)32)19(16)34-10-17(31)28-2-5-33-6-3-28/h7-9,16,19,30H,1-6,10-11H2,(H2,25,32).
What are the key properties of 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 499.45 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 172769116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).