2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide

C21H26F3NO3 — CID 11069338

IUPAC2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CNC(=O)C(F)(F)F)[C@@H]1CCC2=O
InChIInChI=1S/C21H26F3NO3/c1-19-8-7-16-14(15(19)4-5-17(19)27)3-2-12-10-13(26)6-9-20(12,16)11-25-18(28)21(22,23)24/h10,14-16H,2-9,11H2,1H3,(H,25,28)/t14-,15-,16-,19-,20+/m0/s1
InChIKeyTZQBRYWDDQIMRZ-IEYYFSCXSA-N
MW397.44 g/mol
LogP3.75
Rot. Bonds2

About 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide

2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide (PubChem CID 11069338) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide
PubChem CID11069338
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CNC(=O)C(F)(F)F)[C@@H]1CCC2=O
InChIInChI=1S/C21H26F3NO3/c1-19-8-7-16-14(15(19)4-5-17(19)27)3-2-12-10-13(26)6-9-20(12,16)11-25-18(28)21(22,23)24/h10,14-16H,2-9,11H2,1H3,(H,25,28)/t14-,15-,16-,19-,20+/m0/s1
InChIKeyTZQBRYWDDQIMRZ-IEYYFSCXSA-N
XLogP3.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide (CID 11069338) is 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CNC(=O)C(F)(F)F)[C@@H]1CCC2=O.
What is the InChIKey of 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
The InChIKey is TZQBRYWDDQIMRZ-IEYYFSCXSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-19-8-7-16-14(15(19)4-5-17(19)27)3-2-12-10-13(26)6-9-20(12,16)11-25-18(28)21(22,23)24/h10,14-16H,2-9,11H2,1H3,(H,25,28)/t14-,15-,16-,19-,20+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide has a molecular weight of 397.44 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide is sourced from PubChem (CID 11069338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).