(1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H18F3N3O4 — CID 151233305

IUPAC(1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc([C@H]2[C@H]3O[C@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)Nc2ccnc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H18F3N3O4/c1-8-6-9(2-4-23-8)12-13(17-15(27)14(26)16(12)29-17)18(28)25-10-3-5-24-11(7-10)19(20,21)22/h2-7,12-17,26-27H,1H3,(H,24,25,28)/t12-,13-,14+,15-,16-,17+/m1/s1
InChIKeyNOTDZWHNXQZRHL-DBHDPKECSA-N
MW409.36 g/mol
LogP1.65
Rot. Bonds3

About (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 151233305) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID151233305
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name(1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc([C@H]2[C@H]3O[C@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)Nc2ccnc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H18F3N3O4/c1-8-6-9(2-4-23-8)12-13(17-15(27)14(26)16(12)29-17)18(28)25-10-3-5-24-11(7-10)19(20,21)22/h2-7,12-17,26-27H,1H3,(H,24,25,28)/t12-,13-,14+,15-,16-,17+/m1/s1
InChIKeyNOTDZWHNXQZRHL-DBHDPKECSA-N
XLogP1.65
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163672235
(1S,5R,6S,7S)-3-methyl-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen
CID 142489988
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)pyridin-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490003
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490014
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490015
5-hydroxy-3-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490025
(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490070
(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490071
(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490072
(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490073
6-hydroxy-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490096
(1S,2R,3S,4S,6R)-6-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490099

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 151233305) is (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc([C@H]2[C@H]3O[C@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)Nc2ccnc(C(F)(F)F)c2)ccn1.
What is the InChIKey of (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NOTDZWHNXQZRHL-DBHDPKECSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-8-6-9(2-4-23-8)12-13(17-15(27)14(26)16(12)29-17)18(28)25-10-3-5-24-11(7-10)19(20,21)22/h2-7,12-17,26-27H,1H3,(H,24,25,28)/t12-,13-,14+,15-,16-,17+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 409.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S,6R)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 151233305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).