2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C28H37F3O2 — CID 155395272

IUPAC2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC[C@H]1CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)COc4ccc(F)cc4F)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H37F3O2/c1-3-17-10-13-28(31)18(14-17)4-6-20-21-7-8-23(27(21,2)12-11-22(20)28)25(32)16-33-26-9-5-19(29)15-24(26)30/h5,9,15,17-18,20-23H,3-4,6-8,10-14,16H2,1-2H3/t17-,18+,20-,21?,22?,23+,27-,28+/m0/s1
InChIKeyCHNZKTUTUZZUHU-YXCPSXGVSA-N
MW462.60 g/mol
LogP7.30
Rot. Bonds5

About 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 155395272) has the molecular formula C28H37F3O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID155395272
Molecular FormulaC28H37F3O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC[C@H]1CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)COc4ccc(F)cc4F)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H37F3O2/c1-3-17-10-13-28(31)18(14-17)4-6-20-21-7-8-23(27(21,2)12-11-22(20)28)25(32)16-33-26-9-5-19(29)15-24(26)30/h5,9,15,17-18,20-23H,3-4,6-8,10-14,16H2,1-2H3/t17-,18+,20-,21?,22?,23+,27-,28+/m0/s1
InChIKeyCHNZKTUTUZZUHU-YXCPSXGVSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile
CID 155395416
1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone
CID 139403562
2-(6-fluorobenzotriazol-1-yl)-1-[(3S,5R,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139403090
2-(4-fluoroanilino)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 146973489
2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155396308
1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfanylpyrazol-1-yl)ethanone
CID 139403445
1-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 139403470
N,N'-diamino-N-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 139403492
N-ethyl-1-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N-methylpyrazole-4-carboxamide
CID 155395270
2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile
CID 153333751
2-(6-fluoroindazol-1-yl)-1-[(3R,5R,8R,9S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 145065285
1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile
CID 155395376

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 155395272) is 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC[C@H]1CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)COc4ccc(F)cc4F)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is CHNZKTUTUZZUHU-YXCPSXGVSA-N. The full InChI is InChI=1S/C28H37F3O2/c1-3-17-10-13-28(31)18(14-17)4-6-20-21-7-8-23(27(21,2)12-11-22(20)28)25(32)16-33-26-9-5-19(29)15-24(26)30/h5,9,15,17-18,20-23H,3-4,6-8,10-14,16H2,1-2H3/t17-,18+,20-,21?,22?,23+,27-,28+/m0/s1.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 462.60 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 155395272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).