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

C29H41F2NO3 — CID 169292407

IUPAC2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(F)cc4F)CC[C@@H]32)C1
InChIInChI=1S/C29H41F2NO3/c1-17(32-27(33)23-7-5-19(30)14-26(23)31)24-8-9-25-22-6-4-18-15-29(34,16-35-3)13-11-20(18)21(22)10-12-28(24,25)2/h5,7,14,17-18,20-22,24-25,34H,4,6,8-13,15-16H2,1-3H3,(H,32,33)/t17-,18-,20+,21-,22-,24-,25+,28-,29-/m1/s1
InChIKeyXATPOTGXAKERIW-TUBONIPCSA-N
MW489.65 g/mol
LogP5.73
Rot. Bonds5

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

2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 169292407) has the molecular formula C29H41F2NO3 and a molecular weight of 489.65 g/mol. Its IUPAC name is 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 Name2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
PubChem CID169292407
Molecular FormulaC29H41F2NO3
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(F)cc4F)CC[C@@H]32)C1
InChIInChI=1S/C29H41F2NO3/c1-17(32-27(33)23-7-5-19(30)14-26(23)31)24-8-9-25-22-6-4-18-15-29(34,16-35-3)13-11-20(18)21(22)10-12-28(24,25)2/h5,7,14,17-18,20-22,24-25,34H,4,6,8-13,15-16H2,1-3H3,(H,32,33)/t17-,18-,20+,21-,22-,24-,25+,28-,29-/m1/s1
InChIKeyXATPOTGXAKERIW-TUBONIPCSA-N
XLogP5.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide (CID 169292407) is 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide is COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(F)cc4F)CC[C@@H]32)C1.
What is the InChIKey of 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 XATPOTGXAKERIW-TUBONIPCSA-N. The full InChI is InChI=1S/C29H41F2NO3/c1-17(32-27(33)23-7-5-19(30)14-26(23)31)24-8-9-25-22-6-4-18-15-29(34,16-35-3)13-11-20(18)21(22)10-12-28(24,25)2/h5,7,14,17-18,20-22,24-25,34H,4,6,8-13,15-16H2,1-3H3,(H,32,33)/t17-,18-,20+,21-,22-,24-,25+,28-,29-/m1/s1.
What are the key properties of 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]benzamide?
2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 489.65 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 169292407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).