(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H18F4N2O3 — CID 118510688

IUPAC(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccnc([C@H]2[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)[C@H]3CC[C@@H]2O3)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)/t13-,14+,16+,17-/m0/s1
InChIKeyXMJYLRLPAJIJFH-ABFRBSLYSA-N
MW410.37 g/mol
LogP4.33
Rot. Bonds4

About (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510688) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510688
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccnc([C@H]2[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)[C@H]3CC[C@@H]2O3)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)/t13-,14+,16+,17-/m0/s1
InChIKeyXMJYLRLPAJIJFH-ABFRBSLYSA-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

Analyze (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide 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
N2-(3-Methoxyphenyl)-N3-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3171607
2-(6-fluoro-2-pyridinyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 71460185
(4R)-4-[(1R)-1-[7-[3-methoxy-4-(trifluoromethyl)phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241963
US9663529, Example I-24
CID 121363981
4-(3-fluorophenyl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 46948613
US20240368109, Example A13
CID 172878977
US20240368109, Example A14
CID 172878978
US20240368109, Example A15
CID 172878979
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510688) is (1R,2R,3R,4S)-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 (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccnc([C@H]2[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)[C@H]3CC[C@@H]2O3)c1.
What is the InChIKey of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XMJYLRLPAJIJFH-ABFRBSLYSA-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)/t13-,14+,16+,17-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3R,4S)-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 (1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).