3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C30H35F7N2O3 — CID 143439101

IUPAC3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1CCC[C@@H](c2ccc(F)cc2)C1.CCN(C)C1=CC(=O)CC1O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F.C9H5F6NO.C8H13NO2/c1-10-3-2-4-12(9-10)11-5-7-13(14)8-6-11;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-3-9(2)7-4-6(10)5-8(7)11/h5-8,10,12H,2-4,9H2,1H3;1-3H,4H2;4,8,11H,3,5H2,1-2H3/t10?,12-;;/m1../s1
InChIKeyMPRZWEGYMZKKPY-STMVGVTGSA-N
MW604.61 g/mol
LogP8.27
Rot. Bonds5

About 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143439101) has the molecular formula C30H35F7N2O3 and a molecular weight of 604.61 g/mol. Its IUPAC name is 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143439101
Molecular FormulaC30H35F7N2O3
Molecular Weight604.61 g/mol
Exact Mass604.25
IUPAC Name3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1CCC[C@@H](c2ccc(F)cc2)C1.CCN(C)C1=CC(=O)CC1O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F.C9H5F6NO.C8H13NO2/c1-10-3-2-4-12(9-10)11-5-7-13(14)8-6-11;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-3-9(2)7-4-6(10)5-8(7)11/h5-8,10,12H,2-4,9H2,1H3;1-3H,4H2;4,8,11H,3,5H2,1-2H3/t10?,12-;;/m1../s1
InChIKeyMPRZWEGYMZKKPY-STMVGVTGSA-N
XLogP8.27
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143439101) is 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CC1CCC[C@@H](c2ccc(F)cc2)C1.CCN(C)C1=CC(=O)CC1O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is MPRZWEGYMZKKPY-STMVGVTGSA-N. The full InChI is InChI=1S/C13H17F.C9H5F6NO.C8H13NO2/c1-10-3-2-4-12(9-10)11-5-7-13(14)8-6-11;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-3-9(2)7-4-6(10)5-8(7)11/h5-8,10,12H,2-4,9H2,1H3;1-3H,4H2;4,8,11H,3,5H2,1-2H3/t10?,12-;;/m1../s1.
What are the key properties of 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 604.61 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)amino]-4-hydroxycyclopent-2-en-1-one;1-fluoro-4-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).