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]-4-hydroxypiperidine-4-carboxamide

C28H28F8N2O4S — CID 134491221

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]-4-hydroxypiperidine-4-carboxamide
SMILESO=C(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)C1(O)CCNCC1
InChIInChI=1S/C28H28F8N2O4S/c29-18-3-5-19(6-4-18)43(41,42)25-10-9-22(38-23(39)24(40)11-13-37-14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15,21-22,37,40H,1,7,9-14H2,(H,38,39)/t21-,22+,25+/m0/s1
InChIKeyWPYBKGAGWDLLGV-SGIRGMQISA-N
MW640.59 g/mol
LogP4.74
Rot. Bonds5

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]-4-hydroxypiperidine-4-carboxamide

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]-4-hydroxypiperidine-4-carboxamide (PubChem CID 134491221) has the molecular formula C28H28F8N2O4S and a molecular weight of 640.59 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]-4-hydroxypiperidine-4-carboxamide.

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]-4-hydroxypiperidine-4-carboxamide
PubChem CID134491221
Molecular FormulaC28H28F8N2O4S
Molecular Weight640.59 g/mol
Exact Mass640.16
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]-4-hydroxypiperidine-4-carboxamide
SMILESO=C(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)C1(O)CCNCC1
InChIInChI=1S/C28H28F8N2O4S/c29-18-3-5-19(6-4-18)43(41,42)25-10-9-22(38-23(39)24(40)11-13-37-14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15,21-22,37,40H,1,7,9-14H2,(H,38,39)/t21-,22+,25+/m0/s1
InChIKeyWPYBKGAGWDLLGV-SGIRGMQISA-N
XLogP4.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
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]-4-hydroxypiperidine-4-carboxamide 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]-4-hydroxypiperidine-4-carboxamide?
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]-4-hydroxypiperidine-4-carboxamide (CID 134491221) 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]-4-hydroxypiperidine-4-carboxamide.
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]-4-hydroxypiperidine-4-carboxamide?
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]-4-hydroxypiperidine-4-carboxamide is O=C(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)C1(O)CCNCC1.
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]-4-hydroxypiperidine-4-carboxamide?
The InChIKey is WPYBKGAGWDLLGV-SGIRGMQISA-N. The full InChI is InChI=1S/C28H28F8N2O4S/c29-18-3-5-19(6-4-18)43(41,42)25-10-9-22(38-23(39)24(40)11-13-37-14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15,21-22,37,40H,1,7,9-14H2,(H,38,39)/t21-,22+,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]-4-hydroxypiperidine-4-carboxamide?
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]-4-hydroxypiperidine-4-carboxamide has a molecular weight of 640.59 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 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]-4-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 134491221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).