(2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide

C24H24F3NO2 — CID 174006925

IUPAC(2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[C@H]2CC[C@@]34c5ccc(C(F)(F)F)cc5OC3C4C2)cc1
InChIInChI=1S/C24H24F3NO2/c1-13-3-6-17(7-4-13)28-22(29)14(2)15-9-10-23-18-8-5-16(24(25,26)27)12-20(18)30-21(23)19(23)11-15/h3-8,12,14-15,19,21H,9-11H2,1-2H3,(H,28,29)/t14-,15+,19?,21?,23+/m1/s1
InChIKeyMCMUYYKEXNKEGS-QSKDKCCJSA-N
MW415.46 g/mol
LogP5.72
Rot. Bonds3

About (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide

(2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide (PubChem CID 174006925) has the molecular formula C24H24F3NO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide
PubChem CID174006925
Molecular FormulaC24H24F3NO2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name(2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[C@H]2CC[C@@]34c5ccc(C(F)(F)F)cc5OC3C4C2)cc1
InChIInChI=1S/C24H24F3NO2/c1-13-3-6-17(7-4-13)28-22(29)14(2)15-9-10-23-18-8-5-16(24(25,26)27)12-20(18)30-21(23)19(23)11-15/h3-8,12,14-15,19,21H,9-11H2,1-2H3,(H,28,29)/t14-,15+,19?,21?,23+/m1/s1
InChIKeyMCMUYYKEXNKEGS-QSKDKCCJSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide?
The IUPAC name of (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide (CID 174006925) is (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide.
What is the SMILES notation for (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide?
The canonical SMILES for (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide is Cc1ccc(NC(=O)[C@H](C)[C@H]2CC[C@@]34c5ccc(C(F)(F)F)cc5OC3C4C2)cc1.
What is the InChIKey of (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide?
The InChIKey is MCMUYYKEXNKEGS-QSKDKCCJSA-N. The full InChI is InChI=1S/C24H24F3NO2/c1-13-3-6-17(7-4-13)28-22(29)14(2)15-9-10-23-18-8-5-16(24(25,26)27)12-20(18)30-21(23)19(23)11-15/h3-8,12,14-15,19,21H,9-11H2,1-2H3,(H,28,29)/t14-,15+,19?,21?,23+/m1/s1.
What are the key properties of (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide?
(2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide has a molecular weight of 415.46 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methylphenyl)-2-[(1R,12S)-5-(trifluoromethyl)-8-oxatetracyclo[7.5.0.01,10.02,7]tetradeca-2(7),3,5-trien-12-yl]propanamide is sourced from PubChem (CID 174006925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).