N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide

C27H28F8N2O3S — CID 134491448

IUPACN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H28F8N2O3S/c1-23(2,36)14-22(38)37-21-11-12-24(41(39,40)18-7-5-17(28)6-8-18)19-10-4-16(13-15(19)3-9-20(21)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,20-21H,3,9,11-12,14,36H2,1-2H3,(H,37,38)/t20-,21+,24+/m0/s1
InChIKeyPWRYGRXIBFINMN-YZUZCNPQSA-N
MW612.58 g/mol
LogP5.75
Rot. Bonds6

About N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide

N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide (PubChem CID 134491448) has the molecular formula C27H28F8N2O3S and a molecular weight of 612.58 g/mol. Its IUPAC name is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide
PubChem CID134491448
Molecular FormulaC27H28F8N2O3S
Molecular Weight612.58 g/mol
Exact Mass612.17
IUPAC NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H28F8N2O3S/c1-23(2,36)14-22(38)37-21-11-12-24(41(39,40)18-7-5-17(28)6-8-18)19-10-4-16(13-15(19)3-9-20(21)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,20-21H,3,9,11-12,14,36H2,1-2H3,(H,37,38)/t20-,21+,24+/m0/s1
InChIKeyPWRYGRXIBFINMN-YZUZCNPQSA-N
XLogP5.75
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-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-hydroxy-2-methylpropanamide
CID 134491220
US10435369, Example 155
CID 134491435
US10435369, Example 60
CID 134491189
US10435369, Example 119
CID 134491216
US10435369, Example 195
CID 134491221
US10435369, Example 68
CID 134491262
US10435369, Example 35
CID 134491268
US10435369, Example 164
CID 134491279
US10435369, Example 205
CID 134491323
US10435369, Example 200
CID 134491327
US10435369, Example 49
CID 134491397
US10435369, Example 125
CID 134491414

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide?
The IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide (CID 134491448) is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide.
What is the SMILES notation for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide?
The canonical SMILES for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide is CC(C)(N)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide?
The InChIKey is PWRYGRXIBFINMN-YZUZCNPQSA-N. The full InChI is InChI=1S/C27H28F8N2O3S/c1-23(2,36)14-22(38)37-21-11-12-24(41(39,40)18-7-5-17(28)6-8-18)19-10-4-16(13-15(19)3-9-20(21)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,20-21H,3,9,11-12,14,36H2,1-2H3,(H,37,38)/t20-,21+,24+/m0/s1.
What are the key properties of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide?
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide has a molecular weight of 612.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-amino-3-methylbutanamide is sourced from PubChem (CID 134491448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).