N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H18F4N2O3 — CID 140793449

IUPACN-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccnc(C2C3CCC(O3)C2C(=O)Nc2cccc(OC(F)(F)F)c2F)c1
InChIInChI=1S/C20H18F4N2O3/c1-10-7-8-25-12(9-10)16-13-5-6-14(28-13)17(16)19(27)26-11-3-2-4-15(18(11)21)29-20(22,23)24/h2-4,7-9,13-14,16-17H,5-6H2,1H3,(H,26,27)
InChIKeyXMJYLRLPAJIJFH-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.33
Rot. Bonds4

About N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 140793449) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID140793449
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC NameN-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccnc(C2C3CCC(O3)C2C(=O)Nc2cccc(OC(F)(F)F)c2F)c1
InChIInChI=1S/C20H18F4N2O3/c1-10-7-8-25-12(9-10)16-13-5-6-14(28-13)17(16)19(27)26-11-3-2-4-15(18(11)21)29-20(22,23)24/h2-4,7-9,13-14,16-17H,5-6H2,1H3,(H,26,27)
InChIKeyXMJYLRLPAJIJFH-UHFFFAOYSA-N
XLogP4.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]acetamide
CID 88921988
(1S,2R,3R,4S)-3-[(2-fluoro-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210793
(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510697
(1R,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510598
molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 144960996
N-[2-amino-3-(trifluoromethoxy)phenyl]cyclopropanecarboxamide
CID 162470725
(1S,2R,3R,4S)-3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98212966
N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 18072532
methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 118510657
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490078
(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11896564
6-methyl-N-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 18149472

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 140793449) is N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccnc(C2C3CCC(O3)C2C(=O)Nc2cccc(OC(F)(F)F)c2F)c1.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XMJYLRLPAJIJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3/c1-10-7-8-25-12(9-10)16-13-5-6-14(28-13)17(16)19(27)26-11-3-2-4-15(18(11)21)29-20(22,23)24/h2-4,7-9,13-14,16-17H,5-6H2,1H3,(H,26,27).
What are the key properties of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 410.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 140793449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).