2-fluoro-N-[(1S)-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]ethyl]benzamide

C28H40FNO2 — CID 169292482

IUPAC2-fluoro-N-[(1S)-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]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H40FNO2/c1-17(30-26(31)22-6-4-5-7-25(22)29)23-10-11-24-21-9-8-18-16-27(2,32)14-12-19(18)20(21)13-15-28(23,24)3/h4-7,17-21,23-24,32H,8-16H2,1-3H3,(H,30,31)/t17-,18+,19-,20+,21+,23+,24-,27+,28+/m0/s1
InChIKeyPHFJQHPTUZAMGR-DTZCMAERSA-N
MW441.63 g/mol
LogP5.96
Rot. Bonds3

About 2-fluoro-N-[(1S)-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]ethyl]benzamide

2-fluoro-N-[(1S)-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]ethyl]benzamide (PubChem CID 169292482) has the molecular formula C28H40FNO2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 2-fluoro-N-[(1S)-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]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S)-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]ethyl]benzamide
PubChem CID169292482
Molecular FormulaC28H40FNO2
Molecular Weight441.63 g/mol
Exact Mass441.30
IUPAC Name2-fluoro-N-[(1S)-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]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H40FNO2/c1-17(30-26(31)22-6-4-5-7-25(22)29)23-10-11-24-21-9-8-18-16-27(2,32)14-12-19(18)20(21)13-15-28(23,24)3/h4-7,17-21,23-24,32H,8-16H2,1-3H3,(H,30,31)/t17-,18+,19-,20+,21+,23+,24-,27+,28+/m0/s1
InChIKeyPHFJQHPTUZAMGR-DTZCMAERSA-N
XLogP5.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-fluoro-N-[(1S)-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]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S)-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]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1S)-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]ethyl]benzamide (CID 169292482) is 2-fluoro-N-[(1S)-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]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1S)-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]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1S)-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]ethyl]benzamide is C[C@H](NC(=O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 2-fluoro-N-[(1S)-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]ethyl]benzamide?
The InChIKey is PHFJQHPTUZAMGR-DTZCMAERSA-N. The full InChI is InChI=1S/C28H40FNO2/c1-17(30-26(31)22-6-4-5-7-25(22)29)23-10-11-24-21-9-8-18-16-27(2,32)14-12-19(18)20(21)13-15-28(23,24)3/h4-7,17-21,23-24,32H,8-16H2,1-3H3,(H,30,31)/t17-,18+,19-,20+,21+,23+,24-,27+,28+/m0/s1.
What are the key properties of 2-fluoro-N-[(1S)-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]ethyl]benzamide?
2-fluoro-N-[(1S)-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]ethyl]benzamide has a molecular weight of 441.63 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S)-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]ethyl]benzamide is sourced from PubChem (CID 169292482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).