N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C20H15ClF4N2O3 — CID 162711434

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc(C(F)(F)F)c1)C12CC1(c1ccnc(F)c1)C1OC2CC1O
InChIInChI=1S/C20H15ClF4N2O3/c21-11-3-10(20(23,24)25)4-12(6-11)27-17(29)19-8-18(19,9-1-2-26-15(22)5-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29)
InChIKeyPRQWRTDIUOGACY-UHFFFAOYSA-N
MW442.80 g/mol
LogP3.69
Rot. Bonds3

About N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711434) has the molecular formula C20H15ClF4N2O3 and a molecular weight of 442.80 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711434
Molecular FormulaC20H15ClF4N2O3
Molecular Weight442.80 g/mol
Exact Mass442.07
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc(C(F)(F)F)c1)C12CC1(c1ccnc(F)c1)C1OC2CC1O
InChIInChI=1S/C20H15ClF4N2O3/c21-11-3-10(20(23,24)25)4-12(6-11)27-17(29)19-8-18(19,9-1-2-26-15(22)5-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29)
InChIKeyPRQWRTDIUOGACY-UHFFFAOYSA-N
XLogP3.69
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711434) is N-[3-chloro-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 N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(Cl)cc(C(F)(F)F)c1)C12CC1(c1ccnc(F)c1)C1OC2CC1O.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is PRQWRTDIUOGACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N2O3/c21-11-3-10(20(23,24)25)4-12(6-11)27-17(29)19-8-18(19,9-1-2-26-15(22)5-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[3-chloro-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 442.80 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-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 162711434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).