3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C28H30F6N2O3 — CID 143245924

IUPAC3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCc1ccccc1C1COC[C@H](CN(C)C2=CC(=O)CC2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H25NO2.C9H5F6NO/c1-14-5-3-4-6-19(14)16-9-15(12-22-13-16)11-20(2)17-7-8-18(21)10-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,10,15-16H,7-9,11-13H2,1-2H3;1-3H,4H2/t15-,16?;/m0./s1
InChIKeyGADBBCZJLACXBO-VPVGQWTESA-N
MW556.55 g/mol
LogP7.28
Rot. Bonds6

About 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245924) has the molecular formula C28H30F6N2O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143245924
Molecular FormulaC28H30F6N2O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Name3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCc1ccccc1C1COC[C@H](CN(C)C2=CC(=O)CC2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H25NO2.C9H5F6NO/c1-14-5-3-4-6-19(14)16-9-15(12-22-13-16)11-20(2)17-7-8-18(21)10-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,10,15-16H,7-9,11-13H2,1-2H3;1-3H,4H2/t15-,16?;/m0./s1
InChIKeyGADBBCZJLACXBO-VPVGQWTESA-N
XLogP7.28
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245924) is 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is Cc1ccccc1C1COC[C@H](CN(C)C2=CC(=O)CC2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is GADBBCZJLACXBO-VPVGQWTESA-N. The full InChI is InChI=1S/C19H25NO2.C9H5F6NO/c1-14-5-3-4-6-19(14)16-9-15(12-22-13-16)11-20(2)17-7-8-18(21)10-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,10,15-16H,7-9,11-13H2,1-2H3;1-3H,4H2/t15-,16?;/m0./s1.
What are the key properties of 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 556.55 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).