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]-3-hydroxy-2,3-dimethylbutanamide

C22H26F7NO2 — CID 134491511

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]-3-hydroxy-2,3-dimethylbutanamide
SMILESCC(C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C(C)(C)O
InChIInChI=1S/C22H26F7NO2/c1-11(19(2,3)32)18(31)30-17-9-8-15-14-7-5-13(10-12(14)4-6-16(15)17)20(23,21(24,25)26)22(27,28)29/h5,7,10-11,15-17,32H,4,6,8-9H2,1-3H3,(H,30,31)/t11?,15-,16+,17+/m0/s1
InChIKeyXMKIPOLTZYILKW-LKVHNBMWSA-N
MW469.44 g/mol
LogP5.31
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]-3-hydroxy-2,3-dimethylbutanamide

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]-3-hydroxy-2,3-dimethylbutanamide (PubChem CID 134491511) has the molecular formula C22H26F7NO2 and a molecular weight of 469.44 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]-3-hydroxy-2,3-dimethylbutanamide.

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]-3-hydroxy-2,3-dimethylbutanamide
PubChem CID134491511
Molecular FormulaC22H26F7NO2
Molecular Weight469.44 g/mol
Exact Mass469.19
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]-3-hydroxy-2,3-dimethylbutanamide
SMILESCC(C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C(C)(C)O
InChIInChI=1S/C22H26F7NO2/c1-11(19(2,3)32)18(31)30-17-9-8-15-14-7-5-13(10-12(14)4-6-16(15)17)20(23,21(24,25)26)22(27,28)29/h5,7,10-11,15-17,32H,4,6,8-9H2,1-3H3,(H,30,31)/t11?,15-,16+,17+/m0/s1
InChIKeyXMKIPOLTZYILKW-LKVHNBMWSA-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-[(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]-3-hydroxy-2,3-dimethylbutanamide with MolForge

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Related Compounds

3,3,3-trifluoro-N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 134225319
(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-[(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-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491274
(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
(3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-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 134491278
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
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]-3-hydroxy-3-(hydroxymethyl)cyclobutane-1-carboxamide
CID 134491343

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]-3-hydroxy-2,3-dimethylbutanamide?
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]-3-hydroxy-2,3-dimethylbutanamide (CID 134491511) 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]-3-hydroxy-2,3-dimethylbutanamide.
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]-3-hydroxy-2,3-dimethylbutanamide?
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]-3-hydroxy-2,3-dimethylbutanamide is CC(C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C(C)(C)O.
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]-3-hydroxy-2,3-dimethylbutanamide?
The InChIKey is XMKIPOLTZYILKW-LKVHNBMWSA-N. The full InChI is InChI=1S/C22H26F7NO2/c1-11(19(2,3)32)18(31)30-17-9-8-15-14-7-5-13(10-12(14)4-6-16(15)17)20(23,21(24,25)26)22(27,28)29/h5,7,10-11,15-17,32H,4,6,8-9H2,1-3H3,(H,30,31)/t11?,15-,16+,17+/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]-3-hydroxy-2,3-dimethylbutanamide?
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]-3-hydroxy-2,3-dimethylbutanamide 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-[(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]-3-hydroxy-2,3-dimethylbutanamide is sourced from PubChem (CID 134491511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).