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

C19H15Cl2F3N2O3 — CID 142490003

IUPAC(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H](c2ccnc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C19H15Cl2F3N2O3/c20-10-2-1-9(6-11(10)21)26-18(28)16-13-7-12(27)17(29-13)15(16)8-3-4-25-14(5-8)19(22,23)24/h1-6,12-13,15-17,27H,7H2,(H,26,28)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyNPKCCFVZGYPEDG-DRBLLZIRSA-N
MW447.24 g/mol
LogP4.28
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 142490003) has the molecular formula C19H15Cl2F3N2O3 and a molecular weight of 447.24 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID142490003
Molecular FormulaC19H15Cl2F3N2O3
Molecular Weight447.24 g/mol
Exact Mass446.04
IUPAC Name(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H](c2ccnc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C19H15Cl2F3N2O3/c20-10-2-1-9(6-11(10)21)26-18(28)16-13-7-12(27)17(29-13)15(16)8-3-4-25-14(5-8)19(22,23)24/h1-6,12-13,15-17,27H,7H2,(H,26,28)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyNPKCCFVZGYPEDG-DRBLLZIRSA-N
XLogP4.28
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[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
(1R,2R,3R,4S)-N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510641
(1R,2S,3R,4S)-N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510784
(1R,2S,3R,4S)-N-(3-chloro-2-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510786
(1R,2S,3R,4S)-N-(5-chloro-2-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510788
(1R,2R,3S,4R,5R)-N-(3,4-dichlorophenyl)-5-fluoro-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357670
N-(3,4-dichlorophenyl)-5-fluoro-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357672
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357675
(1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357695
N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793439
N-(3-chloro-2-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793446

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 142490003) is (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H](c2ccnc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NPKCCFVZGYPEDG-DRBLLZIRSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O3/c20-10-2-1-9(6-11(10)21)26-18(28)16-13-7-12(27)17(29-13)15(16)8-3-4-25-14(5-8)19(22,23)24/h1-6,12-13,15-17,27H,7H2,(H,26,28)/t12-,13+,15+,16-,17-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 447.24 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 142490003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).