(1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H18F3NO3 — CID 98793069

IUPAC(1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1cccc(OC(F)(F)F)c1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H18F3NO3/c1-20(15(21)13-8-11-5-6-14(13)22-11)9-10-3-2-4-12(7-10)23-16(17,18)19/h2-4,7,11,13-14H,5-6,8-9H2,1H3/t11-,13-,14-/m1/s1
InChIKeyGHVNENPJUDNNLP-MRVWCRGKSA-N
MW329.32 g/mol
LogP3.11
Rot. Bonds4

About (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98793069) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98793069
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1cccc(OC(F)(F)F)c1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H18F3NO3/c1-20(15(21)13-8-11-5-6-14(13)22-11)9-10-3-2-4-12(7-10)23-16(17,18)19/h2-4,7,11,13-14H,5-6,8-9H2,1H3/t11-,13-,14-/m1/s1
InChIKeyGHVNENPJUDNNLP-MRVWCRGKSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 98793069) is (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CN(Cc1cccc(OC(F)(F)F)c1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GHVNENPJUDNNLP-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-20(15(21)13-8-11-5-6-14(13)22-11)9-10-3-2-4-12(7-10)23-16(17,18)19/h2-4,7,11,13-14H,5-6,8-9H2,1H3/t11-,13-,14-/m1/s1.
What are the key properties of (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98793069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).