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

C24H19F3N2O2 — CID 118510730

IUPAC(1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(F)cc2F)c(F)c1)[C@@H]1[C@@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H19F3N2O2/c25-14-1-3-16(18(26)11-14)17-4-2-15(12-19(17)27)29-24(30)23-21-6-5-20(31-21)22(23)13-7-9-28-10-8-13/h1-4,7-12,20-23H,5-6H2,(H,29,30)/t20-,21+,22-,23-/m0/s1
InChIKeyFDRZFNZLUYEGRG-BJESRGMDSA-N
MW424.42 g/mol
LogP5.07
Rot. Bonds4

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

(1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510730) has the molecular formula C24H19F3N2O2 and a molecular weight of 424.42 g/mol. Its IUPAC name is (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510730
Molecular FormulaC24H19F3N2O2
Molecular Weight424.42 g/mol
Exact Mass424.14
IUPAC Name(1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(F)cc2F)c(F)c1)[C@@H]1[C@@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H19F3N2O2/c25-14-1-3-16(18(26)11-14)17-4-2-15(12-19(17)27)29-24(30)23-21-6-5-20(31-21)22(23)13-7-9-28-10-8-13/h1-4,7-12,20-23H,5-6H2,(H,29,30)/t20-,21+,22-,23-/m0/s1
InChIKeyFDRZFNZLUYEGRG-BJESRGMDSA-N
XLogP5.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-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,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510730) is (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(-c2ccc(F)cc2F)c(F)c1)[C@@H]1[C@@H](c2ccncc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FDRZFNZLUYEGRG-BJESRGMDSA-N. The full InChI is InChI=1S/C24H19F3N2O2/c25-14-1-3-16(18(26)11-14)17-4-2-15(12-19(17)27)29-24(30)23-21-6-5-20(31-21)22(23)13-7-9-28-10-8-13/h1-4,7-12,20-23H,5-6H2,(H,29,30)/t20-,21+,22-,23-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).