(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C30H35F7N2O2 — CID 143085506

IUPAC(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(=O)/C=C(\CC)N(C)C[C@H]1CCC[C@@H](c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H30FNO.C9H5F6NO/c1-4-20(14-21(24)5-2)23(3)15-16-7-6-8-18(13-16)17-9-11-19(22)12-10-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h9-12,14,16,18H,4-8,13,15H2,1-3H3;1-3H,4H2/b20-14+;/t16-,18+;/m0./s1
InChIKeyQNNGPOJGFAUGPK-QKYWJBKOSA-N
MW588.61 g/mol
LogP9.29
Rot. Bonds9

About (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143085506) has the molecular formula C30H35F7N2O2 and a molecular weight of 588.61 g/mol. Its IUPAC name is (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143085506
Molecular FormulaC30H35F7N2O2
Molecular Weight588.61 g/mol
Exact Mass588.26
IUPAC Name(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(=O)/C=C(\CC)N(C)C[C@H]1CCC[C@@H](c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H30FNO.C9H5F6NO/c1-4-20(14-21(24)5-2)23(3)15-16-7-6-8-18(13-16)17-9-11-19(22)12-10-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h9-12,14,16,18H,4-8,13,15H2,1-3H3;1-3H,4H2/b20-14+;/t16-,18+;/m0./s1
InChIKeyQNNGPOJGFAUGPK-QKYWJBKOSA-N
XLogP9.29
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
1-[(1R)-3-(4-fluorophenyl)cyclohexyl]-N-methylmethanamine;1-(1-nitrosoethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595826
3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245895
3-amino-5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595842
1-[[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)cyclohexyl]methyl]-1,3-dimethylurea
CID 145486486
5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439130
[3,5-bis(trifluoromethyl)phenyl]methanol;3-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methylamino]cyclopent-2-en-1-one
CID 143393931
5-[2-(4-fluorophenyl)cyclopentyl]-1-methylpyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439104
3-[methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245893
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]butanamide;cyclopropane
CID 142976866
N-methyl-4-[(3S)-piperidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 97202795

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143085506) is (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CCC(=O)/C=C(\CC)N(C)C[C@H]1CCC[C@@H](c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is QNNGPOJGFAUGPK-QKYWJBKOSA-N. The full InChI is InChI=1S/C21H30FNO.C9H5F6NO/c1-4-20(14-21(24)5-2)23(3)15-16-7-6-8-18(13-16)17-9-11-19(22)12-10-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h9-12,14,16,18H,4-8,13,15H2,1-3H3;1-3H,4H2/b20-14+;/t16-,18+;/m0./s1.
What are the key properties of (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 588.61 g/mol, XLogP of 9.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143085506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).