N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide

C31H39F3N2O3 — CID 134527079

About N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide

N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide (PubChem CID 134527079) has the molecular formula C31H39F3N2O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide
• PubChem CID: 134527079
• Molecular Formula: C31H39F3N2O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide
• SMILES: CC1(C)CCC2(NC(=O)C(F)(F)F)CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C31H39F3N2O3/c1-26(2)11-12-30(36-25(39)31(32,33)34)10-7-18-23(19(30)15-26)20(37)13-22-28(18,5)9-8-21-27(3,4)24(38)17(16-35)14-29(21,22)6/h13-14,18-19,21,23H,7-12,15H2,1-6H3,(H,36,39)
• InChIKey: KXLJMQXNTPBWIE-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• 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,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide?

The IUPAC name of N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide (CID 134527079) is N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide?

The canonical SMILES for N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide is CC1(C)CCC2(NC(=O)C(F)(F)F)CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide?

The InChIKey is KXLJMQXNTPBWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O3/c1-26(2)11-12-30(36-25(39)31(32,33)34)10-7-18-23(19(30)15-26)20(37)13-22-28(18,5)9-8-21-27(3,4)24(38)17(16-35)14-29(21,22)6/h13-14,18-19,21,23H,7-12,15H2,1-6H3,(H,36,39).

What are the key properties of N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide?

N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide has a molecular weight of 544.66 g/mol, XLogP of 6.25, 1 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,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134527079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).