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

C27H26F8N2O3S — CID 134491668

IUPAC(3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESNC1CC(NC(=O)[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)C1
InChIInChI=1S/C27H26F8N2O3S/c28-16-3-5-19(6-4-16)41(39,40)24-10-9-20(23(38)37-18-12-17(36)13-18)22(24)7-1-14-11-15(2-8-21(14)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,11,17-18,20,22H,1,7,9-10,12-13,36H2,(H,37,38)/t17?,18?,20-,22+,24-/m1/s1
InChIKeyPCOXMPLAUHJMOF-DKNCUJFZSA-N
MW610.57 g/mol
LogP5.36
Rot. Bonds5

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

(3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491668) has the molecular formula C27H26F8N2O3S and a molecular weight of 610.57 g/mol. Its IUPAC name is (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491668
Molecular FormulaC27H26F8N2O3S
Molecular Weight610.57 g/mol
Exact Mass610.15
IUPAC Name(3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESNC1CC(NC(=O)[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)C1
InChIInChI=1S/C27H26F8N2O3S/c28-16-3-5-19(6-4-16)41(39,40)24-10-9-20(23(38)37-18-12-17(36)13-18)22(24)7-1-14-11-15(2-8-21(14)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,11,17-18,20,22H,1,7,9-10,12-13,36H2,(H,37,38)/t17?,18?,20-,22+,24-/m1/s1
InChIKeyPCOXMPLAUHJMOF-DKNCUJFZSA-N
XLogP5.36
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134491668) is (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is NC1CC(NC(=O)[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)C1.
What is the InChIKey of (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is PCOXMPLAUHJMOF-DKNCUJFZSA-N. The full InChI is InChI=1S/C27H26F8N2O3S/c28-16-3-5-19(6-4-16)41(39,40)24-10-9-20(23(38)37-18-12-17(36)13-18)22(24)7-1-14-11-15(2-8-21(14)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,11,17-18,20,22H,1,7,9-10,12-13,36H2,(H,37,38)/t17?,18?,20-,22+,24-/m1/s1.
What are the key properties of (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
(3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 610.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9bS)-N-(3-aminocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).