N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide

C16H19F3N2O3 — CID 118700410

IUPACN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide
SMILESO=C(COCCC(F)(F)F)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)5-6-23-9-14(22)21-11-3-1-10(2-4-11)15-13-7-12(24-15)8-20-13/h1-4,12-13,15,20H,5-9H2,(H,21,22)/t12-,13-,15+/m1/s1
InChIKeyVIRPJSKKAUCBCQ-NFAWXSAZSA-N
MW344.33 g/mol
LogP2.40
Rot. Bonds6

About N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide

N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide (PubChem CID 118700410) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide
PubChem CID118700410
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC NameN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide
SMILESO=C(COCCC(F)(F)F)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)5-6-23-9-14(22)21-11-3-1-10(2-4-11)15-13-7-12(24-15)8-20-13/h1-4,12-13,15,20H,5-9H2,(H,21,22)/t12-,13-,15+/m1/s1
InChIKeyVIRPJSKKAUCBCQ-NFAWXSAZSA-N
XLogP2.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide?
The IUPAC name of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide (CID 118700410) is N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide.
What is the SMILES notation for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide?
The canonical SMILES for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide is O=C(COCCC(F)(F)F)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1.
What is the InChIKey of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide?
The InChIKey is VIRPJSKKAUCBCQ-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)5-6-23-9-14(22)21-11-3-1-10(2-4-11)15-13-7-12(24-15)8-20-13/h1-4,12-13,15,20H,5-9H2,(H,21,22)/t12-,13-,15+/m1/s1.
What are the key properties of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide?
N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide has a molecular weight of 344.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(3,3,3-trifluoropropoxy)acetamide is sourced from PubChem (CID 118700410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).