N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide

C22H26F7NO2 — CID 134491294

IUPACN-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21
InChIInChI=1S/C22H26F7NO2/c1-11(30-18(31)19(2,3)32)14-8-9-17-15-7-5-13(10-12(15)4-6-16(14)17)20(23,21(24,25)26)22(27,28)29/h5,7,10-11,14,16-17,32H,4,6,8-9H2,1-3H3,(H,30,31)/t11?,14-,16-,17-/m0/s1
InChIKeyFUFNUSSFJMLLET-SRBZEZCTSA-N
MW469.44 g/mol
LogP5.31
Rot. Bonds4

About N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide

N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide (PubChem CID 134491294) has the molecular formula C22H26F7NO2 and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide
PubChem CID134491294
Molecular FormulaC22H26F7NO2
Molecular Weight469.44 g/mol
Exact Mass469.19
IUPAC NameN-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21
InChIInChI=1S/C22H26F7NO2/c1-11(30-18(31)19(2,3)32)14-8-9-17-15-7-5-13(10-12(15)4-6-16(14)17)20(23,21(24,25)26)22(27,28)29/h5,7,10-11,14,16-17,32H,4,6,8-9H2,1-3H3,(H,30,31)/t11?,14-,16-,17-/m0/s1
InChIKeyFUFNUSSFJMLLET-SRBZEZCTSA-N
XLogP5.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide (CID 134491294) is N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide is CC(NC(=O)C(C)(C)O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21.
What is the InChIKey of N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is FUFNUSSFJMLLET-SRBZEZCTSA-N. The full InChI is InChI=1S/C22H26F7NO2/c1-11(30-18(31)19(2,3)32)14-8-9-17-15-7-5-13(10-12(15)4-6-16(14)17)20(23,21(24,25)26)22(27,28)29/h5,7,10-11,14,16-17,32H,4,6,8-9H2,1-3H3,(H,30,31)/t11?,14-,16-,17-/m0/s1.
What are the key properties of N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide?
N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 469.44 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 134491294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).