(2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H17F3N2O3 — CID 118520324

IUPAC(2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1C2CC[C@H](O2)[C@H]1c1ccncc1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)27-13-3-1-2-12(10-13)24-18(25)17-15-5-4-14(26-15)16(17)11-6-8-23-9-7-11/h1-3,6-10,14-17H,4-5H2,(H,24,25)/t14-,15?,16+,17+/m0/s1
InChIKeyANHYKJGZAHUQHL-ORBLICNNSA-N
MW378.35 g/mol
LogP3.88
Rot. Bonds4

About (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118520324) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118520324
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name(2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1C2CC[C@H](O2)[C@H]1c1ccncc1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)27-13-3-1-2-12(10-13)24-18(25)17-15-5-4-14(26-15)16(17)11-6-8-23-9-7-11/h1-3,6-10,14-17H,4-5H2,(H,24,25)/t14-,15?,16+,17+/m0/s1
InChIKeyANHYKJGZAHUQHL-ORBLICNNSA-N
XLogP3.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118520324) is (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1C2CC[C@H](O2)[C@H]1c1ccncc1.
What is the InChIKey of (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ANHYKJGZAHUQHL-ORBLICNNSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)27-13-3-1-2-12(10-13)24-18(25)17-15-5-4-14(26-15)16(17)11-6-8-23-9-7-11/h1-3,6-10,14-17H,4-5H2,(H,24,25)/t14-,15?,16+,17+/m0/s1.
What are the key properties of (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118520324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).