(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

C18H25FN2O4 — CID 90064715

IUPAC(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@@H](CF)N1Cc1ccccc1
InChIInChI=1S/C18H25FN2O4/c1-18(2)24-15-13(17(23)20-3)21(10-11-7-5-4-6-8-11)12(9-19)14(22)16(15)25-18/h4-8,12-16,22H,9-10H2,1-3H3,(H,20,23)/t12-,13+,14-,15-,16+/m1/s1
InChIKeyOKJBEEQYDPFNMZ-JKJDWNRSSA-N
MW352.41 g/mol
LogP0.84
Rot. Bonds4

About (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (PubChem CID 90064715) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
PubChem CID90064715
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@@H](CF)N1Cc1ccccc1
InChIInChI=1S/C18H25FN2O4/c1-18(2)24-15-13(17(23)20-3)21(10-11-7-5-4-6-8-11)12(9-19)14(22)16(15)25-18/h4-8,12-16,22H,9-10H2,1-3H3,(H,20,23)/t12-,13+,14-,15-,16+/m1/s1
InChIKeyOKJBEEQYDPFNMZ-JKJDWNRSSA-N
XLogP0.84
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (CID 90064715) is (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is CNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@@H](CF)N1Cc1ccccc1.
What is the InChIKey of (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The InChIKey is OKJBEEQYDPFNMZ-JKJDWNRSSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-18(2)24-15-13(17(23)20-3)21(10-11-7-5-4-6-8-11)12(9-19)14(22)16(15)25-18/h4-8,12-16,22H,9-10H2,1-3H3,(H,20,23)/t12-,13+,14-,15-,16+/m1/s1.
What are the key properties of (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 90064715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).