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

C24H20ClFN2O2 — CID 118510610

IUPAC(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)[C@H]1[C@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H20ClFN2O2/c25-18-4-2-1-3-16(18)17-6-5-15(13-19(17)26)28-24(29)23-21-8-7-20(30-21)22(23)14-9-11-27-12-10-14/h1-6,9-13,20-23H,7-8H2,(H,28,29)/t20-,21+,22+,23+/m0/s1
InChIKeyOZUNIYHQPFHHHH-WBADGQHESA-N
MW422.89 g/mol
LogP5.44
Rot. Bonds4

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

(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510610) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510610
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)[C@H]1[C@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H20ClFN2O2/c25-18-4-2-1-3-16(18)17-6-5-15(13-19(17)26)28-24(29)23-21-8-7-20(30-21)22(23)14-9-11-27-12-10-14/h1-6,9-13,20-23H,7-8H2,(H,28,29)/t20-,21+,22+,23+/m0/s1
InChIKeyOZUNIYHQPFHHHH-WBADGQHESA-N
XLogP5.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510610) is (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(-c2ccccc2Cl)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-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OZUNIYHQPFHHHH-WBADGQHESA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c25-18-4-2-1-3-16(18)17-6-5-15(13-19(17)26)28-24(29)23-21-8-7-20(30-21)22(23)14-9-11-27-12-10-14/h1-6,9-13,20-23H,7-8H2,(H,28,29)/t20-,21+,22+,23+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).