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

C22H18F3N3O4 — CID 162711371

IUPAC(1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(F)(F)F)cc1NC(=O)[C@@]12C[C@]1(c1ccnc(OC)c1)[C@@H]1O[C@H]2C[C@H]1O
InChIInChI=1S/C22H18F3N3O4/c1-26-13-4-3-12(22(23,24)25)7-14(13)28-19(30)21-10-20(21,18-15(29)9-16(21)32-18)11-5-6-27-17(8-11)31-2/h3-8,15-16,18,29H,9-10H2,2H3,(H,28,30)/t15-,16+,18-,20+,21+/m1/s1
InChIKeyZCGFXYMUIAVSPK-ULQATBQFSA-N
MW445.40 g/mol
LogP3.46
Rot. Bonds4

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

(1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711371) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711371
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name(1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(F)(F)F)cc1NC(=O)[C@@]12C[C@]1(c1ccnc(OC)c1)[C@@H]1O[C@H]2C[C@H]1O
InChIInChI=1S/C22H18F3N3O4/c1-26-13-4-3-12(22(23,24)25)7-14(13)28-19(30)21-10-20(21,18-15(29)9-16(21)32-18)11-5-6-27-17(8-11)31-2/h3-8,15-16,18,29H,9-10H2,2H3,(H,28,30)/t15-,16+,18-,20+,21+/m1/s1
InChIKeyZCGFXYMUIAVSPK-ULQATBQFSA-N
XLogP3.46
TPSA85.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711371) is (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is [C-]#[N+]c1ccc(C(F)(F)F)cc1NC(=O)[C@@]12C[C@]1(c1ccnc(OC)c1)[C@@H]1O[C@H]2C[C@H]1O.
What is the InChIKey of (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is ZCGFXYMUIAVSPK-ULQATBQFSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-26-13-4-3-12(22(23,24)25)7-14(13)28-19(30)21-10-20(21,18-15(29)9-16(21)32-18)11-5-6-27-17(8-11)31-2/h3-8,15-16,18,29H,9-10H2,2H3,(H,28,30)/t15-,16+,18-,20+,21+/m1/s1.
What are the key properties of (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).