ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C32H39F7N2O2 — CID 143085519

IUPACethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC.CC1=C(N(C)CCC2CCC[C@@H](c3ccc(F)cc3)C2)CCC1=O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28FNO.C9H5F6NO.C2H6/c1-15-20(10-11-21(15)24)23(2)13-12-16-4-3-5-18(14-16)17-6-8-19(22)9-7-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-2/h6-9,16,18H,3-5,10-14H2,1-2H3;1-3H,4H2;1-2H3/t16?,18-;;/m1../s1
InChIKeyBVFHVVDKQDDYFT-UNNXDVLSSA-N
MW616.66 g/mol
LogP10.08
Rot. Bonds7

About ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143085519) has the molecular formula C32H39F7N2O2 and a molecular weight of 616.66 g/mol. Its IUPAC name is ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Nameethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143085519
Molecular FormulaC32H39F7N2O2
Molecular Weight616.66 g/mol
Exact Mass616.29
IUPAC Nameethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC.CC1=C(N(C)CCC2CCC[C@@H](c3ccc(F)cc3)C2)CCC1=O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28FNO.C9H5F6NO.C2H6/c1-15-20(10-11-21(15)24)23(2)13-12-16-4-3-5-18(14-16)17-6-8-19(22)9-7-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-2/h6-9,16,18H,3-5,10-14H2,1-2H3;1-3H,4H2;1-2H3/t16?,18-;;/m1../s1
InChIKeyBVFHVVDKQDDYFT-UNNXDVLSSA-N
XLogP10.08
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143085519) is ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CC.CC1=C(N(C)CCC2CCC[C@@H](c3ccc(F)cc3)C2)CCC1=O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is BVFHVVDKQDDYFT-UNNXDVLSSA-N. The full InChI is InChI=1S/C21H28FNO.C9H5F6NO.C2H6/c1-15-20(10-11-21(15)24)23(2)13-12-16-4-3-5-18(14-16)17-6-8-19(22)9-7-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-2/h6-9,16,18H,3-5,10-14H2,1-2H3;1-3H,4H2;1-2H3/t16?,18-;;/m1../s1.
What are the key properties of ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 616.66 g/mol, XLogP of 10.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143085519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).