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

C21H24F7NO2 — CID 134491388

IUPAC(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESCC(C)(O)CNC(=O)[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)10-29-17(30)16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,31H,3,5,7-8,10H2,1-2H3,(H,29,30)/t14-,15+,16+/m0/s1
InChIKeyAMTIXFCXTWWXOU-ARFHVFGLSA-N
MW455.41 g/mol
LogP4.92
Rot. Bonds4

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

(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491388) has the molecular formula C21H24F7NO2 and a molecular weight of 455.41 g/mol. Its IUPAC name is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491388
Molecular FormulaC21H24F7NO2
Molecular Weight455.41 g/mol
Exact Mass455.17
IUPAC Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESCC(C)(O)CNC(=O)[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)10-29-17(30)16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,31H,3,5,7-8,10H2,1-2H3,(H,29,30)/t14-,15+,16+/m0/s1
InChIKeyAMTIXFCXTWWXOU-ARFHVFGLSA-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 (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide with MolForge

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Related Compounds

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CID 91631323
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CID 172470795
N-[3,3,3-trifluoro-1-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propyl]acetamide
CID 135022570
1-ethyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 17915921
1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 17916877
4-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 67628677
1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 67628678
1-[6-(dibutylamino)-6-oxohexyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 67628827
1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 67658274
[(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805988
[(13S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805991
[(8R,9S,13S,14S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68807004

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134491388) is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is CC(C)(O)CNC(=O)[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 (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is AMTIXFCXTWWXOU-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H24F7NO2/c1-18(2,31)10-29-17(30)16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,31H,3,5,7-8,10H2,1-2H3,(H,29,30)/t14-,15+,16+/m0/s1.
What are the key properties of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide 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 (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).