(1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen

C21H21F3N2O3 — CID 142490056

IUPAC(1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen
SMILESCc1cc([C@@H]2[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3)[C@@H]3O[C@H]2C2CC23)ccn1.[H][H]
InChIInChI=1S/C21H19F3N2O3.H2/c1-10-7-11(5-6-25-10)16-17(19-15-9-14(15)18(16)28-19)20(27)26-12-3-2-4-13(8-12)29-21(22,23)24;/h2-8,14-19H,9H2,1H3,(H,26,27);1H/t14?,15?,16-,17-,18+,19-;/m1./s1
InChIKeyTVWDLUDXWVZNSD-VDZHZDKKSA-N
MW406.40 g/mol
LogP4.29
Rot. Bonds4

About (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen

(1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen (PubChem CID 142490056) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen
PubChem CID142490056
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen
SMILESCc1cc([C@@H]2[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3)[C@@H]3O[C@H]2C2CC23)ccn1.[H][H]
InChIInChI=1S/C21H19F3N2O3.H2/c1-10-7-11(5-6-25-10)16-17(19-15-9-14(15)18(16)28-19)20(27)26-12-3-2-4-13(8-12)29-21(22,23)24;/h2-8,14-19H,9H2,1H3,(H,26,27);1H/t14?,15?,16-,17-,18+,19-;/m1./s1
InChIKeyTVWDLUDXWVZNSD-VDZHZDKKSA-N
XLogP4.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methylpyridin-4-yl)phenyl]propanamide
CID 42638432
US9663529, Example I-22
CID 121363936
US9663529, Example I-69
CID 121363921
US20240368109, Example A13
CID 172878977
US20240368109, Example A14
CID 172878978
US20240368109, Example A15
CID 172878979
US20240368109, Example C3
CID 172879002
US20240368109, Example C5
CID 172879003
US20240368109, Example C9
CID 172879007
(1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128707419
4-[3-(6-Cyclopropylpyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317338
4-[3-(6-Methoxy-pyridin-3-yl)-phenyl]-8-trifluoromethoxy-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22317390

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen?
The IUPAC name of (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen (CID 142490056) is (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen.
What is the SMILES notation for (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen?
The canonical SMILES for (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen is Cc1cc([C@@H]2[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3)[C@@H]3O[C@H]2C2CC23)ccn1.[H][H].
What is the InChIKey of (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen?
The InChIKey is TVWDLUDXWVZNSD-VDZHZDKKSA-N. The full InChI is InChI=1S/C21H19F3N2O3.H2/c1-10-7-11(5-6-25-10)16-17(19-15-9-14(15)18(16)28-19)20(27)26-12-3-2-4-13(8-12)29-21(22,23)24;/h2-8,14-19H,9H2,1H3,(H,26,27);1H/t14?,15?,16-,17-,18+,19-;/m1./s1.
What are the key properties of (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen?
(1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen has a molecular weight of 406.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 142490056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).