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

C21H18F4N2O4 — CID 162711443

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)ccc2F)C2CC(O)C3O2)ccn1
InChIInChI=1S/C21H18F4N2O4/c1-30-16-7-10(4-5-26-16)19-9-20(19,15-8-14(28)17(19)31-15)18(29)27-13-6-11(21(23,24)25)2-3-12(13)22/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)
InChIKeyNVDZSAZJVHGXTN-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.05
Rot. Bonds4

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

N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711443) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711443
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)ccc2F)C2CC(O)C3O2)ccn1
InChIInChI=1S/C21H18F4N2O4/c1-30-16-7-10(4-5-26-16)19-9-20(19,15-8-14(28)17(19)31-15)18(29)27-13-6-11(21(23,24)25)2-3-12(13)22/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)
InChIKeyNVDZSAZJVHGXTN-UHFFFAOYSA-N
XLogP3.05
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711443) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is COc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)ccc2F)C2CC(O)C3O2)ccn1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is NVDZSAZJVHGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-30-16-7-10(4-5-26-16)19-9-20(19,15-8-14(28)17(19)31-15)18(29)27-13-6-11(21(23,24)25)2-3-12(13)22/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 438.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).