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]-1-methylsulfonylpiperidin-4-amine

C28H30F8N2O4S2 — CID 164619718

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]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C28H30F8N2O4S2/c1-43(39,40)38-14-11-20(12-15-38)37-24-10-13-25(44(41,42)21-6-4-19(29)5-7-21)22-9-3-18(16-17(22)2-8-23(24)25)26(30,27(31,32)33)28(34,35)36/h3-7,9,16,20,23-24,37H,2,8,10-15H2,1H3/t23-,24+,25+/m0/s1
InChIKeyNOVVQYRXOGCBJM-ISJGIBHGSA-N
MW674.68 g/mol
LogP5.52
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]-1-methylsulfonylpiperidin-4-amine

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]-1-methylsulfonylpiperidin-4-amine (PubChem CID 164619718) has the molecular formula C28H30F8N2O4S2 and a molecular weight of 674.68 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]-1-methylsulfonylpiperidin-4-amine.

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]-1-methylsulfonylpiperidin-4-amine
PubChem CID164619718
Molecular FormulaC28H30F8N2O4S2
Molecular Weight674.68 g/mol
Exact Mass674.15
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]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C28H30F8N2O4S2/c1-43(39,40)38-14-11-20(12-15-38)37-24-10-13-25(44(41,42)21-6-4-19(29)5-7-21)22-9-3-18(16-17(22)2-8-23(24)25)26(30,27(31,32)33)28(34,35)36/h3-7,9,16,20,23-24,37H,2,8,10-15H2,1H3/t23-,24+,25+/m0/s1
InChIKeyNOVVQYRXOGCBJM-ISJGIBHGSA-N
XLogP5.52
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-methylsulfonylpiperidin-4-amine with MolForge

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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]-1-methylsulfonylpiperidin-4-amine?
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]-1-methylsulfonylpiperidin-4-amine (CID 164619718) 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]-1-methylsulfonylpiperidin-4-amine.
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]-1-methylsulfonylpiperidin-4-amine?
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]-1-methylsulfonylpiperidin-4-amine is CS(=O)(=O)N1CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1.
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]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is NOVVQYRXOGCBJM-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H30F8N2O4S2/c1-43(39,40)38-14-11-20(12-15-38)37-24-10-13-25(44(41,42)21-6-4-19(29)5-7-21)22-9-3-18(16-17(22)2-8-23(24)25)26(30,27(31,32)33)28(34,35)36/h3-7,9,16,20,23-24,37H,2,8,10-15H2,1H3/t23-,24+,25+/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]-1-methylsulfonylpiperidin-4-amine?
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]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 674.68 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 164619718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).