(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

C22H23F3N2O2 — CID 142489988

IUPAC(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
SMILESCc1cc([C@@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)[C@@H]3O[C@H]2C2C(C)C23)ccn1.[H][H]
InChIInChI=1S/C22H21F3N2O2.H2/c1-10-8-12(6-7-26-10)17-18(20-16-11(2)15(16)19(17)29-20)21(28)27-14-5-3-4-13(9-14)22(23,24)25;/h3-9,11,15-20H,1-2H3,(H,27,28);1H/t11?,15?,16?,17-,18+,19+,20-;/m1./s1
InChIKeyATWHKFAHBLYFAL-OMZCEVKGSA-N
MW404.43 g/mol
LogP4.66
Rot. Bonds3

About (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

(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 (PubChem CID 142489988) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142489988
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(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
SMILESCc1cc([C@@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)[C@@H]3O[C@H]2C2C(C)C23)ccn1.[H][H]
InChIInChI=1S/C22H21F3N2O2.H2/c1-10-8-12(6-7-26-10)17-18(20-16-11(2)15(16)19(17)29-20)21(28)27-14-5-3-4-13(9-14)22(23,24)25;/h3-9,11,15-20H,1-2H3,(H,27,28);1H/t11?,15?,16?,17-,18+,19+,20-;/m1./s1
InChIKeyATWHKFAHBLYFAL-OMZCEVKGSA-N
XLogP4.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510610
(1R,2S,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510625
(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-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510649
(1R,2R,4S,5S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 118510656
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510659
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510663
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510690
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510692
(1R,2R,3S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510702
(1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510707

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)[C@@H]3O[C@H]2C2C(C)C23)ccn1.[H][H].
What is the InChIKey of (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?
The InChIKey is ATWHKFAHBLYFAL-OMZCEVKGSA-N. The full InChI is InChI=1S/C22H21F3N2O2.H2/c1-10-8-12(6-7-26-10)17-18(20-16-11(2)15(16)19(17)29-20)21(28)27-14-5-3-4-13(9-14)22(23,24)25;/h3-9,11,15-20H,1-2H3,(H,27,28);1H/t11?,15?,16?,17-,18+,19+,20-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 404.43 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142489988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).