N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide

C22H28F3NO2 — CID 122191688

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(CNC(=O)C(F)(F)F)CCC[C@]21C
InChIInChI=1S/C22H28F3NO2/c1-13(2)14-6-7-16-15(10-14)17(27)11-18-20(3,8-5-9-21(16,18)4)12-26-19(28)22(23,24)25/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3,(H,26,28)/t18-,20-,21+/m0/s1
InChIKeyUXCORQMNXMXTDW-SESVDKBCSA-N
MW395.47 g/mol
LogP5.14
Rot. Bonds3

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 122191688) has the molecular formula C22H28F3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID122191688
Molecular FormulaC22H28F3NO2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(CNC(=O)C(F)(F)F)CCC[C@]21C
InChIInChI=1S/C22H28F3NO2/c1-13(2)14-6-7-16-15(10-14)17(27)11-18-20(3,8-5-9-21(16,18)4)12-26-19(28)22(23,24)25/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3,(H,26,28)/t18-,20-,21+/m0/s1
InChIKeyUXCORQMNXMXTDW-SESVDKBCSA-N
XLogP5.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide (CID 122191688) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide is CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(CNC(=O)C(F)(F)F)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is UXCORQMNXMXTDW-SESVDKBCSA-N. The full InChI is InChI=1S/C22H28F3NO2/c1-13(2)14-6-7-16-15(10-14)17(27)11-18-20(3,8-5-9-21(16,18)4)12-26-19(28)22(23,24)25/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3,(H,26,28)/t18-,20-,21+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 395.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122191688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).