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

C21H15F4N3O3 — CID 162711378

IUPAC(1R,2R,4S,5R,6S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESN#Cc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H15F4N3O3/c22-16-6-11(3-4-27-16)19-9-20(19,15-7-14(29)17(19)31-15)18(30)28-13-5-12(21(23,24)25)2-1-10(13)8-26/h1-6,14-15,17,29H,7,9H2,(H,28,30)/t14-,15+,17-,19+,20+/m0/s1
InChIKeyVQJQWHSZXSSBKB-WLWDNUHBSA-N
MW433.36 g/mol
LogP2.91
Rot. Bonds3

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

(1R,2R,4S,5R,6S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711378) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-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-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711378
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name(1R,2R,4S,5R,6S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESN#Cc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H15F4N3O3/c22-16-6-11(3-4-27-16)19-9-20(19,15-7-14(29)17(19)31-15)18(30)28-13-5-12(21(23,24)25)2-1-10(13)8-26/h1-6,14-15,17,29H,7,9H2,(H,28,30)/t14-,15+,17-,19+,20+/m0/s1
InChIKeyVQJQWHSZXSSBKB-WLWDNUHBSA-N
XLogP2.91
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.91
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)-N-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-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)-N-[2-cyano-5-(trifluoromethyl)phenyl]-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-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711378) is (1R,2R,4S,5R,6S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-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-[2-cyano-5-(trifluoromethyl)phenyl]-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-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is N#Cc1ccc(C(F)(F)F)cc1NC(=O)[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-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is VQJQWHSZXSSBKB-WLWDNUHBSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c22-16-6-11(3-4-27-16)19-9-20(19,15-7-14(29)17(19)31-15)18(30)28-13-5-12(21(23,24)25)2-1-10(13)8-26/h1-6,14-15,17,29H,7,9H2,(H,28,30)/t14-,15+,17-,19+,20+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 433.36 g/mol, XLogP of 2.91, 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)-N-[2-cyano-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).