N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide

C31H39F3N2O3 — CID 143880741

About N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide

N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide (PubChem CID 143880741) has the molecular formula C31H39F3N2O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide
• PubChem CID: 143880741
• Molecular Formula: C31H39F3N2O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide
• SMILES: CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(NC(=O)CC(F)(F)F)CCC4C3(C)CCC12
• InChI: InChI=1S/C31H39F3N2O3/c1-17-19-6-8-28(4)20-7-9-30(36-24(38)15-31(32,33)34)11-10-27(2,3)14-21(30)25(20)22(37)12-23(28)29(19,5)13-18(16-35)26(17)39/h12-13,17,19-21,25H,6-11,14-15H2,1-5H3,(H,36,38)
• InChIKey: IFAORXBKJGDOBI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide?

The IUPAC name of N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide (CID 143880741) is N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide?

The canonical SMILES for N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide is CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(NC(=O)CC(F)(F)F)CCC4C3(C)CCC12.

What is the InChIKey of N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide?

The InChIKey is IFAORXBKJGDOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O3/c1-17-19-6-8-28(4)20-7-9-30(36-24(38)15-31(32,33)34)11-10-27(2,3)14-21(30)25(20)22(37)12-23(28)29(19,5)13-18(16-35)26(17)39/h12-13,17,19-21,25H,6-11,14-15H2,1-5H3,(H,36,38).

What are the key properties of N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide?

N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide has a molecular weight of 544.66 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 143880741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).