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

C19H14ClF4N3O3 — CID 162711412

IUPAC(1R,2R,4S,5R,6S)-N-[6-chloro-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(Cl)n1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H14ClF4N3O3/c20-12-3-9(19(22,23)24)5-14(26-12)27-16(29)18-7-17(18,8-1-2-25-13(21)4-8)15-10(28)6-11(18)30-15/h1-5,10-11,15,28H,6-7H2,(H,26,27,29)/t10-,11+,15-,17+,18+/m0/s1
InChIKeyFKRGVNTUVHRMOE-JJVCVTGRSA-N
MW443.78 g/mol
LogP3.09
Rot. Bonds3

About (1R,2R,4S,5R,6S)-N-[6-chloro-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-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711412) has the molecular formula C19H14ClF4N3O3 and a molecular weight of 443.78 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-N-[6-chloro-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-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711412
Molecular FormulaC19H14ClF4N3O3
Molecular Weight443.78 g/mol
Exact Mass443.07
IUPAC Name(1R,2R,4S,5R,6S)-N-[6-chloro-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(Cl)n1)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H14ClF4N3O3/c20-12-3-9(19(22,23)24)5-14(26-12)27-16(29)18-7-17(18,8-1-2-25-13(21)4-8)15-10(28)6-11(18)30-15/h1-5,10-11,15,28H,6-7H2,(H,26,27,29)/t10-,11+,15-,17+,18+/m0/s1
InChIKeyFKRGVNTUVHRMOE-JJVCVTGRSA-N
XLogP3.09
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.78
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-N-[6-chloro-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-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711412) is (1R,2R,4S,5R,6S)-N-[6-chloro-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-chloro-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-chloro-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(Cl)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-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is FKRGVNTUVHRMOE-JJVCVTGRSA-N. The full InChI is InChI=1S/C19H14ClF4N3O3/c20-12-3-9(19(22,23)24)5-14(26-12)27-16(29)18-7-17(18,8-1-2-25-13(21)4-8)15-10(28)6-11(18)30-15/h1-5,10-11,15,28H,6-7H2,(H,26,27,29)/t10-,11+,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-N-[6-chloro-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-chloro-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 443.78 g/mol, XLogP of 3.09, 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-[6-chloro-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 162711412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).