N-[[(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]methyl]-2-hydroxy-2-methylpropanamide

C21H24F7NO2 — CID 134491470

IUPACN-[[(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]methyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)NC[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H24F7NO2/c1-18(2,31)17(30)29-10-12-4-7-16-14-8-5-13(9-11(14)3-6-15(12)16)19(22,20(23,24)25)21(26,27)28/h5,8-9,12,15-16,31H,3-4,6-7,10H2,1-2H3,(H,29,30)/t12-,15-,16-/m0/s1
InChIKeyMMMQHPMZMFNRPE-RCBQFDQVSA-N
MW455.41 g/mol
LogP4.92
Rot. Bonds4

About N-[[(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]methyl]-2-hydroxy-2-methylpropanamide

N-[[(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]methyl]-2-hydroxy-2-methylpropanamide (PubChem CID 134491470) has the molecular formula C21H24F7NO2 and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[[(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]methyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(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]methyl]-2-hydroxy-2-methylpropanamide
PubChem CID134491470
Molecular FormulaC21H24F7NO2
Molecular Weight455.41 g/mol
Exact Mass455.17
IUPAC NameN-[[(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]methyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)NC[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H24F7NO2/c1-18(2,31)17(30)29-10-12-4-7-16-14-8-5-13(9-11(14)3-6-15(12)16)19(22,20(23,24)25)21(26,27)28/h5,8-9,12,15-16,31H,3-4,6-7,10H2,1-2H3,(H,29,30)/t12-,15-,16-/m0/s1
InChIKeyMMMQHPMZMFNRPE-RCBQFDQVSA-N
XLogP4.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[[(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]methyl]-2-hydroxy-2-methylpropanamide with MolForge

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Related Compounds

N-[2-(7-Ethyltetralin-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 21469676
N-[2-(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 22879749
2,2,2-trifluoro-N-[2-(7-propyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]acetamide
CID 22879764
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxy-2,3-dimethylbutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491193
(3R,3aR,9bR)-N-(3-acetamidocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491198
N-[(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]acetamide
CID 134491202
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491243
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491252
(3R)-N-[(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]-1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 134491261
(3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491265
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491270
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491276

Frequently Asked Questions

What is the IUPAC name of N-[[(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]methyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[[(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]methyl]-2-hydroxy-2-methylpropanamide (CID 134491470) is N-[[(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]methyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[[(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]methyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[[(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]methyl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)NC[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of N-[[(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]methyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is MMMQHPMZMFNRPE-RCBQFDQVSA-N. The full InChI is InChI=1S/C21H24F7NO2/c1-18(2,31)17(30)29-10-12-4-7-16-14-8-5-13(9-11(14)3-6-15(12)16)19(22,20(23,24)25)21(26,27)28/h5,8-9,12,15-16,31H,3-4,6-7,10H2,1-2H3,(H,29,30)/t12-,15-,16-/m0/s1.
What are the key properties of N-[[(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]methyl]-2-hydroxy-2-methylpropanamide?
N-[[(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]methyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 455.41 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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]methyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 134491470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).