N-[(4aR,6bS,12aS)-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-difluoropropanamide

C32H42F2N2O3 — CID 155470520

About N-[(4aR,6bS,12aS)-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-difluoropropanamide

N-[(4aR,6bS,12aS)-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-difluoropropanamide (PubChem CID 155470520) has the molecular formula C32H42F2N2O3 and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[(4aR,6bS,12aS)-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-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(4aR,6bS,12aS)-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-difluoropropanamide
• PubChem CID: 155470520
• Molecular Formula: C32H42F2N2O3
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-[(4aR,6bS,12aS)-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-difluoropropanamide
• SMILES: CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CCC3C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C32H42F2N2O3/c1-27(2)12-13-32(36-26(39)31(7,33)34)11-8-19-24(20(32)16-27)21(37)14-23-29(19,5)10-9-22-28(3,4)25(38)18(17-35)15-30(22,23)6/h14-15,19-20,22,24H,8-13,16H2,1-7H3,(H,36,39)/t19?,20?,22?,24?,29-,30-,32+/m0/s1
• InChIKey: CAKSAAIHIARFQM-UUHYTQDVSA-N
• XLogP: 6.34
• 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	540.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6bS,12aS)-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-difluoropropanamide?

The IUPAC name of N-[(4aR,6bS,12aS)-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-difluoropropanamide (CID 155470520) is N-[(4aR,6bS,12aS)-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-difluoropropanamide.

What is the SMILES notation for N-[(4aR,6bS,12aS)-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-difluoropropanamide?

The canonical SMILES for N-[(4aR,6bS,12aS)-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-difluoropropanamide is CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CCC3C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of N-[(4aR,6bS,12aS)-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-difluoropropanamide?

The InChIKey is CAKSAAIHIARFQM-UUHYTQDVSA-N. The full InChI is InChI=1S/C32H42F2N2O3/c1-27(2)12-13-32(36-26(39)31(7,33)34)11-8-19-24(20(32)16-27)21(37)14-23-29(19,5)10-9-22-28(3,4)25(38)18(17-35)15-30(22,23)6/h14-15,19-20,22,24H,8-13,16H2,1-7H3,(H,36,39)/t19?,20?,22?,24?,29-,30-,32+/m0/s1.

What are the key properties of N-[(4aR,6bS,12aS)-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-difluoropropanamide?

N-[(4aR,6bS,12aS)-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-difluoropropanamide has a molecular weight of 540.70 g/mol, XLogP of 6.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6bS,12aS)-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-difluoropropanamide is sourced from PubChem (CID 155470520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).