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

C19H16F4N2O3 — CID 118510731

IUPAC(1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)[C@H]1[C@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H16F4N2O3/c20-12-9-11(1-2-13(12)28-19(21,22)23)25-18(26)17-15-4-3-14(27-15)16(17)10-5-7-24-8-6-10/h1-2,5-9,14-17H,3-4H2,(H,25,26)/t14-,15+,16+,17+/m0/s1
InChIKeyBKRCVLBEXYBVIW-YLFCFFPRSA-N
MW396.34 g/mol
LogP4.02
Rot. Bonds4

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

(1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510731) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510731
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name(1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)[C@H]1[C@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H16F4N2O3/c20-12-9-11(1-2-13(12)28-19(21,22)23)25-18(26)17-15-4-3-14(27-15)16(17)10-5-7-24-8-6-10/h1-2,5-9,14-17H,3-4H2,(H,25,26)/t14-,15+,16+,17+/m0/s1
InChIKeyBKRCVLBEXYBVIW-YLFCFFPRSA-N
XLogP4.02
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510731) is (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)[C@H]1[C@H](c2ccncc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BKRCVLBEXYBVIW-YLFCFFPRSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c20-12-9-11(1-2-13(12)28-19(21,22)23)25-18(26)17-15-4-3-14(27-15)16(17)10-5-7-24-8-6-10/h1-2,5-9,14-17H,3-4H2,(H,25,26)/t14-,15+,16+,17+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 396.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).