(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C20H15F5N2O3 — CID 162711365

IUPAC(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H15F5N2O3/c21-12-6-10(1-2-11(12)20(23,24)25)27-17(29)19-8-18(19,9-3-4-26-15(22)5-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29)/t13-,14+,16-,18+,19+/m0/s1
InChIKeyGCTNMQSDDCJTFS-WMRANVBESA-N
MW426.34 g/mol
LogP3.18
Rot. Bonds3

About (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711365) has the molecular formula C20H15F5N2O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711365
Molecular FormulaC20H15F5N2O3
Molecular Weight426.34 g/mol
Exact Mass426.10
IUPAC Name(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H15F5N2O3/c21-12-6-10(1-2-11(12)20(23,24)25)27-17(29)19-8-18(19,9-3-4-26-15(22)5-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29)/t13-,14+,16-,18+,19+/m0/s1
InChIKeyGCTNMQSDDCJTFS-WMRANVBESA-N
XLogP3.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711365) is (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(F)c1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O.
What is the InChIKey of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is GCTNMQSDDCJTFS-WMRANVBESA-N. The full InChI is InChI=1S/C20H15F5N2O3/c21-12-6-10(1-2-11(12)20(23,24)25)27-17(29)19-8-18(19,9-3-4-26-15(22)5-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29)/t13-,14+,16-,18+,19+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 426.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).