1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane

C28H48F2N2O2S — CID 144732798

IUPAC1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane
SMILESCC.CS(=O)N1CCN(CC(=O)C2CCC3C4CCC5CC(C(F)F)CCC5C4CCC23C)CC1
InChIInChI=1S/C26H42F2N2O2S.C2H6/c1-26-10-9-20-19-5-4-18(25(27)28)15-17(19)3-6-21(20)22(26)7-8-23(26)24(31)16-29-11-13-30(14-12-29)33(2)32;1-2/h17-23,25H,3-16H2,1-2H3;1-2H3
InChIKeyYGBSHRUIVYEPOU-UHFFFAOYSA-N
MW514.77 g/mol
LogP5.64
Rot. Bonds5

About 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane

1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane (PubChem CID 144732798) has the molecular formula C28H48F2N2O2S and a molecular weight of 514.77 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane
PubChem CID144732798
Molecular FormulaC28H48F2N2O2S
Molecular Weight514.77 g/mol
Exact Mass514.34
IUPAC Name1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane
SMILESCC.CS(=O)N1CCN(CC(=O)C2CCC3C4CCC5CC(C(F)F)CCC5C4CCC23C)CC1
InChIInChI=1S/C26H42F2N2O2S.C2H6/c1-26-10-9-20-19-5-4-18(25(27)28)15-17(19)3-6-21(20)22(26)7-8-23(26)24(31)16-29-11-13-30(14-12-29)33(2)32;1-2/h17-23,25H,3-16H2,1-2H3;1-2H3
InChIKeyYGBSHRUIVYEPOU-UHFFFAOYSA-N
XLogP5.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]piperazine-1-carbaldehyde;N-methylmethanamine
CID 144732762
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 123985133
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethanone
CID 157453587
2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123282813
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propylpiperazin-1-yl)ethanone;1-propylpiperazine
CID 161458578
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;piperidine
CID 159203472
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;methane;piperidine
CID 157223517
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 86303640
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118548454

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane?
The IUPAC name of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane (CID 144732798) is 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane.
What is the SMILES notation for 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane?
The canonical SMILES for 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane is CC.CS(=O)N1CCN(CC(=O)C2CCC3C4CCC5CC(C(F)F)CCC5C4CCC23C)CC1.
What is the InChIKey of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane?
The InChIKey is YGBSHRUIVYEPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F2N2O2S.C2H6/c1-26-10-9-20-19-5-4-18(25(27)28)15-17(19)3-6-21(20)22(26)7-8-23(26)24(31)16-29-11-13-30(14-12-29)33(2)32;1-2/h17-23,25H,3-16H2,1-2H3;1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane?
1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane has a molecular weight of 514.77 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpiperazin-1-yl)ethanone;ethane is sourced from PubChem (CID 144732798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).