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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide

C24H28F7N3O3 — CID 134510909

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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide
SMILESCC(C)(O)CN1C(=O)CCN1C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H28F7N3O3/c1-21(2,37)12-34-19(35)9-10-33(34)20(36)32-18-8-7-16-15-6-4-14(11-13(15)3-5-17(16)18)22(25,23(26,27)28)24(29,30)31/h4,6,11,16-18,37H,3,5,7-10,12H2,1-2H3,(H,32,36)/t16-,17+,18+/m0/s1
InChIKeyAUVPQEFIJOGXAQ-RCCFBDPRSA-N
MW539.49 g/mol
LogP4.71
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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide

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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide (PubChem CID 134510909) has the molecular formula C24H28F7N3O3 and a molecular weight of 539.49 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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide.

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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide
PubChem CID134510909
Molecular FormulaC24H28F7N3O3
Molecular Weight539.49 g/mol
Exact Mass539.20
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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide
SMILESCC(C)(O)CN1C(=O)CCN1C(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H28F7N3O3/c1-21(2,37)12-34-19(35)9-10-33(34)20(36)32-18-8-7-16-15-6-4-14(11-13(15)3-5-17(16)18)22(25,23(26,27)28)24(29,30)31/h4,6,11,16-18,37H,3,5,7-10,12H2,1-2H3,(H,32,36)/t16-,17+,18+/m0/s1
InChIKeyAUVPQEFIJOGXAQ-RCCFBDPRSA-N
XLogP4.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide with MolForge

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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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide?
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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide (CID 134510909) 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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide.
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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide?
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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide is CC(C)(O)CN1C(=O)CCN1C(=O)N[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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide?
The InChIKey is AUVPQEFIJOGXAQ-RCCFBDPRSA-N. The full InChI is InChI=1S/C24H28F7N3O3/c1-21(2,37)12-34-19(35)9-10-33(34)20(36)32-18-8-7-16-15-6-4-14(11-13(15)3-5-17(16)18)22(25,23(26,27)28)24(29,30)31/h4,6,11,16-18,37H,3,5,7-10,12H2,1-2H3,(H,32,36)/t16-,17+,18+/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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide?
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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide is sourced from PubChem (CID 134510909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).