(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H15F4N3O2 — CID 118510758

IUPAC(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)[C@@H]1[C@H](c2cnccn2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C18H15F4N3O2/c19-16-9(18(20,21)22)2-1-3-10(16)25-17(26)15-13-5-4-12(27-13)14(15)11-8-23-6-7-24-11/h1-3,6-8,12-15H,4-5H2,(H,25,26)/t12-,13+,14+,15-/m0/s1
InChIKeyNEZXZCSANMAKHG-YJNKXOJESA-N
MW381.33 g/mol
LogP3.53
Rot. Bonds3

About (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510758) has the molecular formula C18H15F4N3O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510758
Molecular FormulaC18H15F4N3O2
Molecular Weight381.33 g/mol
Exact Mass381.11
IUPAC Name(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)[C@@H]1[C@H](c2cnccn2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C18H15F4N3O2/c19-16-9(18(20,21)22)2-1-3-10(16)25-17(26)15-13-5-4-12(27-13)14(15)11-8-23-6-7-24-11/h1-3,6-8,12-15H,4-5H2,(H,25,26)/t12-,13+,14+,15-/m0/s1
InChIKeyNEZXZCSANMAKHG-YJNKXOJESA-N
XLogP3.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510758) is (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1F)[C@@H]1[C@H](c2cnccn2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NEZXZCSANMAKHG-YJNKXOJESA-N. The full InChI is InChI=1S/C18H15F4N3O2/c19-16-9(18(20,21)22)2-1-3-10(16)25-17(26)15-13-5-4-12(27-13)14(15)11-8-23-6-7-24-11/h1-3,6-8,12-15H,4-5H2,(H,25,26)/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 381.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).