(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H16F7N3O2 — CID 118510754

IUPAC(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2F)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H16F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30)/t11-,12+,14+,15-/m0/s1
InChIKeyDGEKGDKWPJXAQV-MXYBEHONSA-N
MW451.34 g/mol
LogP4.50
Rot. Bonds3

About (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510754) has the molecular formula C19H16F7N3O2 and a molecular weight of 451.34 g/mol. Its IUPAC name is (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510754
Molecular FormulaC19H16F7N3O2
Molecular Weight451.34 g/mol
Exact Mass451.11
IUPAC Name(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2F)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H16F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30)/t11-,12+,14+,15-/m0/s1
InChIKeyDGEKGDKWPJXAQV-MXYBEHONSA-N
XLogP4.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510754) is (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1nc(C(F)(F)F)cc1[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2F)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DGEKGDKWPJXAQV-MXYBEHONSA-N. The full InChI is InChI=1S/C19H16F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30)/t11-,12+,14+,15-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).