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

C19H15F4N3O3 — CID 146627475

IUPAC(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H15F4N3O3/c20-13-5-9(1-3-24-13)17-8-18(17,12-7-11(27)15(17)29-12)16(28)26-14-6-10(2-4-25-14)19(21,22)23/h1-6,11-12,15,27H,7-8H2,(H,25,26,28)/t11-,12+,15-,17+,18+/m0/s1
InChIKeyKUOJTBGBCOGESN-RHGTVDNUSA-N
MW409.34 g/mol
LogP2.43
Rot. Bonds3

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

(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 146627475) has the molecular formula C19H15F4N3O3 and a molecular weight of 409.34 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID146627475
Molecular FormulaC19H15F4N3O3
Molecular Weight409.34 g/mol
Exact Mass409.10
IUPAC Name(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H15F4N3O3/c20-13-5-9(1-3-24-13)17-8-18(17,12-7-11(27)15(17)29-12)16(28)26-14-6-10(2-4-25-14)19(21,22)23/h1-6,11-12,15,27H,7-8H2,(H,25,26,28)/t11-,12+,15-,17+,18+/m0/s1
InChIKeyKUOJTBGBCOGESN-RHGTVDNUSA-N
XLogP2.43
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 146627475) is (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-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)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccn1)[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)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is KUOJTBGBCOGESN-RHGTVDNUSA-N. The full InChI is InChI=1S/C19H15F4N3O3/c20-13-5-9(1-3-24-13)17-8-18(17,12-7-11(27)15(17)29-12)16(28)26-14-6-10(2-4-25-14)19(21,22)23/h1-6,11-12,15,27H,7-8H2,(H,25,26,28)/t11-,12+,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 409.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 146627475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).