3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C17H18F3N5O3 — CID 139413239

IUPAC3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC(O)c1nc2cnc3ccoc3c2n1C1CCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C17H18F3N5O3/c1-9(26)15-23-12-6-21-11-3-5-28-14(11)13(12)25(15)10-2-4-24(7-10)16(27)22-8-17(18,19)20/h3,5-6,9-10,26H,2,4,7-8H2,1H3,(H,22,27)
InChIKeyJKBYTRRGLJOVHV-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.75
Rot. Bonds3

About 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 139413239) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID139413239
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Name3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC(O)c1nc2cnc3ccoc3c2n1C1CCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C17H18F3N5O3/c1-9(26)15-23-12-6-21-11-3-5-28-14(11)13(12)25(15)10-2-4-24(7-10)16(27)22-8-17(18,19)20/h3,5-6,9-10,26H,2,4,7-8H2,1H3,(H,22,27)
InChIKeyJKBYTRRGLJOVHV-UHFFFAOYSA-N
XLogP2.75
TPSA96.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 139413239) is 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC(O)c1nc2cnc3ccoc3c2n1C1CCN(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is JKBYTRRGLJOVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3/c1-9(26)15-23-12-6-21-11-3-5-28-14(11)13(12)25(15)10-2-4-24(7-10)16(27)22-8-17(18,19)20/h3,5-6,9-10,26H,2,4,7-8H2,1H3,(H,22,27).
What are the key properties of 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxyethyl)-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 139413239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).