(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile

C27H39FN2O2 — CID 71215572

IUPAC(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile
SMILESCC/C1=C\C(=O)[C@H](CN2CCCCC2)C[C@H](CF)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]12C
InChIInChI=1S/C27H39FN2O2/c1-5-22-14-23(31)20(18-30-11-7-6-8-12-30)13-19(16-28)9-10-24-26(2,3)25(32)21(17-29)15-27(22,24)4/h14-15,19-20,24H,5-13,16,18H2,1-4H3/b22-14+/t19-,20+,24+,27-/m1/s1
InChIKeyCPWYADYDIJYYDF-YQPPHLNFSA-N
MW442.62 g/mol
LogP5.44
Rot. Bonds4

About (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile

(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile (PubChem CID 71215572) has the molecular formula C27H39FN2O2 and a molecular weight of 442.62 g/mol. Its IUPAC name is (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile.

Molecular Properties

Compound Name(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile
PubChem CID71215572
Molecular FormulaC27H39FN2O2
Molecular Weight442.62 g/mol
Exact Mass442.30
IUPAC Name(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile
SMILESCC/C1=C\C(=O)[C@H](CN2CCCCC2)C[C@H](CF)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]12C
InChIInChI=1S/C27H39FN2O2/c1-5-22-14-23(31)20(18-30-11-7-6-8-12-30)13-19(16-28)9-10-24-26(2,3)25(32)21(17-29)15-27(22,24)4/h14-15,19-20,24H,5-13,16,18H2,1-4H3/b22-14+/t19-,20+,24+,27-/m1/s1
InChIKeyCPWYADYDIJYYDF-YQPPHLNFSA-N
XLogP5.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile?
The IUPAC name of (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile (CID 71215572) is (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile.
What is the SMILES notation for (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile?
The canonical SMILES for (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile is CC/C1=C\C(=O)[C@H](CN2CCCCC2)C[C@H](CF)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]12C.
What is the InChIKey of (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile?
The InChIKey is CPWYADYDIJYYDF-YQPPHLNFSA-N. The full InChI is InChI=1S/C27H39FN2O2/c1-5-22-14-23(31)20(18-30-11-7-6-8-12-30)13-19(16-28)9-10-24-26(2,3)25(32)21(17-29)15-27(22,24)4/h14-15,19-20,24H,5-13,16,18H2,1-4H3/b22-14+/t19-,20+,24+,27-/m1/s1.
What are the key properties of (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile?
(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile has a molecular weight of 442.62 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile is sourced from PubChem (CID 71215572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).