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

C20H16F2N2O2 — CID 118510713

IUPAC(1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESN#C[C@H]1[C@@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H16F2N2O2/c21-15-4-2-1-3-12(15)13-6-5-11(9-16(13)22)24-20(25)19-14(10-23)17-7-8-18(19)26-17/h1-6,9,14,17-19H,7-8H2,(H,24,25)/t14-,17-,18+,19-/m1/s1
InChIKeyQXWURMRTXWCESK-DQEVTTJGSA-N
MW354.36 g/mol
LogP3.89
Rot. Bonds3

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

(1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510713) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510713
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESN#C[C@H]1[C@@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H16F2N2O2/c21-15-4-2-1-3-12(15)13-6-5-11(9-16(13)22)24-20(25)19-14(10-23)17-7-8-18(19)26-17/h1-6,9,14,17-19H,7-8H2,(H,24,25)/t14-,17-,18+,19-/m1/s1
InChIKeyQXWURMRTXWCESK-DQEVTTJGSA-N
XLogP3.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510713) is (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is N#C[C@H]1[C@@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QXWURMRTXWCESK-DQEVTTJGSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c21-15-4-2-1-3-12(15)13-6-5-11(9-16(13)22)24-20(25)19-14(10-23)17-7-8-18(19)26-17/h1-6,9,14,17-19H,7-8H2,(H,24,25)/t14-,17-,18+,19-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 354.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-cyano-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).