3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C28H29F7N2O3 — CID 143245895

IUPAC3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1=C(N(C)CC2COCC(c3ccc(F)cc3)C2)CCC1=O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24FNO2.C9H5F6NO/c1-13-18(7-8-19(13)22)21(2)10-14-9-16(12-23-11-14)15-3-5-17(20)6-4-15;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,14,16H,7-12H2,1-2H3;1-3H,4H2
InChIKeyPHMHPJGAMKRLSZ-UHFFFAOYSA-N
MW574.54 g/mol
LogP7.51
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245895) has the molecular formula C28H29F7N2O3 and a molecular weight of 574.54 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143245895
Molecular FormulaC28H29F7N2O3
Molecular Weight574.54 g/mol
Exact Mass574.21
IUPAC Name3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1=C(N(C)CC2COCC(c3ccc(F)cc3)C2)CCC1=O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24FNO2.C9H5F6NO/c1-13-18(7-8-19(13)22)21(2)10-14-9-16(12-23-11-14)15-3-5-17(20)6-4-15;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,14,16H,7-12H2,1-2H3;1-3H,4H2
InChIKeyPHMHPJGAMKRLSZ-UHFFFAOYSA-N
XLogP7.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245893
N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 145486468
1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439120
(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085506
3-amino-5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595842
5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439130
5-[2-(4-fluorophenyl)cyclopentyl]-1-methylpyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439104
3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one
CID 143495145
1-[(1R)-3-(4-fluorophenyl)cyclohexyl]-N-methylmethanamine;1-(1-nitrosoethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595826
[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one
CID 143393931
1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea
CID 145486486
3-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(dimethylamino)methyl]cyclopent-2-en-1-one
CID 86610913

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245895) is 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CC1=C(N(C)CC2COCC(c3ccc(F)cc3)C2)CCC1=O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is PHMHPJGAMKRLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2.C9H5F6NO/c1-13-18(7-8-19(13)22)21(2)10-14-9-16(12-23-11-14)15-3-5-17(20)6-4-15;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,14,16H,7-12H2,1-2H3;1-3H,4H2.
What are the key properties of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 574.54 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).