N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

C23H23F5N4O3 — CID 166685669

IUPACN-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H](C)OC[C@@H]32)c1
InChIInChI=1S/C23H23F5N4O3/c1-11-5-13(23(26,27)28)8-30-19(11)20(33)31-14-3-4-17(25)15(7-14)22(10-24)16-9-34-12(2)6-18(16)35-21(29)32-22/h3-5,7-8,12,16,18H,6,9-10H2,1-2H3,(H2,29,32)(H,31,33)/t12-,16+,18-,22-/m1/s1
InChIKeyXXABZIUAWLZRJV-JUOFYSQLSA-N
MW498.45 g/mol
LogP4.10
Rot. Bonds4

About N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166685669) has the molecular formula C23H23F5N4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID166685669
Molecular FormulaC23H23F5N4O3
Molecular Weight498.45 g/mol
Exact Mass498.17
IUPAC NameN-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H](C)OC[C@@H]32)c1
InChIInChI=1S/C23H23F5N4O3/c1-11-5-13(23(26,27)28)8-30-19(11)20(33)31-14-3-4-17(25)15(7-14)22(10-24)16-9-34-12(2)6-18(16)35-21(29)32-22/h3-5,7-8,12,16,18H,6,9-10H2,1-2H3,(H2,29,32)(H,31,33)/t12-,16+,18-,22-/m1/s1
InChIKeyXXABZIUAWLZRJV-JUOFYSQLSA-N
XLogP4.10
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 166685669) is N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H](C)OC[C@@H]32)c1.
What is the InChIKey of N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XXABZIUAWLZRJV-JUOFYSQLSA-N. The full InChI is InChI=1S/C23H23F5N4O3/c1-11-5-13(23(26,27)28)8-30-19(11)20(33)31-14-3-4-17(25)15(7-14)22(10-24)16-9-34-12(2)6-18(16)35-21(29)32-22/h3-5,7-8,12,16,18H,6,9-10H2,1-2H3,(H2,29,32)(H,31,33)/t12-,16+,18-,22-/m1/s1.
What are the key properties of N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 498.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166685669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).