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

C22H19F4N3O3 — CID 162711363

IUPAC(1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C2CC2)n1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H19F4N3O3/c23-16-6-11(3-4-27-16)20-9-21(20,15-8-14(30)18(20)32-15)19(31)29-17-7-12(22(24,25)26)5-13(28-17)10-1-2-10/h3-7,10,14-15,18,30H,1-2,8-9H2,(H,28,29,31)/t14-,15+,18-,20+,21+/m0/s1
InChIKeyAFDZKCPURGFXAI-JNSMLDBWSA-N
MW449.40 g/mol
LogP3.31
Rot. Bonds4

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

(1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711363) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711363
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name(1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C2CC2)n1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H19F4N3O3/c23-16-6-11(3-4-27-16)20-9-21(20,15-8-14(30)18(20)32-15)19(31)29-17-7-12(22(24,25)26)5-13(28-17)10-1-2-10/h3-7,10,14-15,18,30H,1-2,8-9H2,(H,28,29,31)/t14-,15+,18-,20+,21+/m0/s1
InChIKeyAFDZKCPURGFXAI-JNSMLDBWSA-N
XLogP3.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163672235
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627273
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627276
(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
4-(2-fluoropyridin-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)pyridin-2-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 146627476
(1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methylpyridin-4-yl)-N-[2-(trifluoromethyl)pyridin-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151233305
(1S,2S,3R,4S,5R)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771618
1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771641
(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
N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711375
(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711376
4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711385

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711363) is (1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C2CC2)n1)[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)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is AFDZKCPURGFXAI-JNSMLDBWSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c23-16-6-11(3-4-27-16)20-9-21(20,15-8-14(30)18(20)32-15)19(31)29-17-7-12(22(24,25)26)5-13(28-17)10-1-2-10/h3-7,10,14-15,18,30H,1-2,8-9H2,(H,28,29,31)/t14-,15+,18-,20+,21+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 3.31, 4 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)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).