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-hydroxy-3-methylbutanamide

C27H27F8NO4S — CID 134491279

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-hydroxy-3-methylbutanamide
SMILESCC(C)(O)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/C27H27F8NO4S/c1-23(2,38)14-22(37)36-21-11-12-24(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/h4-8,10,13,20-21,38H,3,9,11-12,14H2,1-2H3,(H,36,37)/t20-,21+,24+/m0/s1
InChIKeyHIKFSOMQAYWOLS-YZUZCNPQSA-N
MW613.57 g/mol
LogP5.79
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-hydroxy-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-hydroxy-3-methylbutanamide (PubChem CID 134491279) has the molecular formula C27H27F8NO4S and a molecular weight of 613.57 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-hydroxy-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-hydroxy-3-methylbutanamide
PubChem CID134491279
Molecular FormulaC27H27F8NO4S
Molecular Weight613.57 g/mol
Exact Mass613.15
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]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)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/C27H27F8NO4S/c1-23(2,38)14-22(37)36-21-11-12-24(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/h4-8,10,13,20-21,38H,3,9,11-12,14H2,1-2H3,(H,36,37)/t20-,21+,24+/m0/s1
InChIKeyHIKFSOMQAYWOLS-YZUZCNPQSA-N
XLogP5.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 55.79
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-hydroxy-3-methylbutanamide 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]-3-hydroxy-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-hydroxy-3-methylbutanamide (CID 134491279) 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-hydroxy-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-hydroxy-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-hydroxy-3-methylbutanamide is CC(C)(O)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-hydroxy-3-methylbutanamide?
The InChIKey is HIKFSOMQAYWOLS-YZUZCNPQSA-N. The full InChI is InChI=1S/C27H27F8NO4S/c1-23(2,38)14-22(37)36-21-11-12-24(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/h4-8,10,13,20-21,38H,3,9,11-12,14H2,1-2H3,(H,36,37)/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-hydroxy-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-hydroxy-3-methylbutanamide has a molecular weight of 613.57 g/mol, XLogP of 5.79, 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-hydroxy-3-methylbutanamide is sourced from PubChem (CID 134491279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).