ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C31H38F6N2O2 — CID 143439065

IUPACethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC.CC1[C@@H](CN(C)C2=CC(=O)CC2)CCC[C@H]1c1ccccc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H27NO.C9H5F6NO.C2H6/c1-15-17(14-21(2)18-11-12-19(22)13-18)9-6-10-20(15)16-7-4-3-5-8-16;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-2/h3-5,7-8,13,15,17,20H,6,9-12,14H2,1-2H3;1-3H,4H2;1-2H3/t15?,17-,20-;;/m1../s1
InChIKeyQGPSGVQQKSITDC-WNOWJUGVSA-N
MW584.65 g/mol
LogP9.40
Rot. Bonds6

About ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143439065) has the molecular formula C31H38F6N2O2 and a molecular weight of 584.65 g/mol. Its IUPAC name is ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Nameethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143439065
Molecular FormulaC31H38F6N2O2
Molecular Weight584.65 g/mol
Exact Mass584.28
IUPAC Nameethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC.CC1[C@@H](CN(C)C2=CC(=O)CC2)CCC[C@H]1c1ccccc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H27NO.C9H5F6NO.C2H6/c1-15-17(14-21(2)18-11-12-19(22)13-18)9-6-10-20(15)16-7-4-3-5-8-16;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-2/h3-5,7-8,13,15,17,20H,6,9-12,14H2,1-2H3;1-3H,4H2;1-2H3/t15?,17-,20-;;/m1../s1
InChIKeyQGPSGVQQKSITDC-WNOWJUGVSA-N
XLogP9.40
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143439065) is ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CC.CC1[C@@H](CN(C)C2=CC(=O)CC2)CCC[C@H]1c1ccccc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is QGPSGVQQKSITDC-WNOWJUGVSA-N. The full InChI is InChI=1S/C20H27NO.C9H5F6NO.C2H6/c1-15-17(14-21(2)18-11-12-19(22)13-18)9-6-10-20(15)16-7-4-3-5-8-16;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-2/h3-5,7-8,13,15,17,20H,6,9-12,14H2,1-2H3;1-3H,4H2;1-2H3/t15?,17-,20-;;/m1../s1.
What are the key properties of ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 584.65 g/mol, XLogP of 9.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143439065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).