2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide

C28H29F8N3O4S — CID 134491222

IUPAC2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CC(=O)NC)[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/C28H29F8N3O4S/c1-37-23(40)14-39(15-24(41)38-2)22-11-12-25(44(42,43)19-7-5-18(29)6-8-19)20-10-4-17(13-16(20)3-9-21(22)25)26(30,27(31,32)33)28(34,35)36/h4-8,10,13,21-22H,3,9,11-12,14-15H2,1-2H3,(H,37,40)(H,38,41)/t21-,22+,25+/m0/s1
InChIKeyLLMBTRWCXHYITP-SGIRGMQISA-N
MW655.61 g/mol
LogP4.30
Rot. Bonds8

About 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide

2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide (PubChem CID 134491222) has the molecular formula C28H29F8N3O4S and a molecular weight of 655.61 g/mol. Its IUPAC name is 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide
PubChem CID134491222
Molecular FormulaC28H29F8N3O4S
Molecular Weight655.61 g/mol
Exact Mass655.18
IUPAC Name2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CC(=O)NC)[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/C28H29F8N3O4S/c1-37-23(40)14-39(15-24(41)38-2)22-11-12-25(44(42,43)19-7-5-18(29)6-8-19)20-10-4-17(13-16(20)3-9-21(22)25)26(30,27(31,32)33)28(34,35)36/h4-8,10,13,21-22H,3,9,11-12,14-15H2,1-2H3,(H,37,40)(H,38,41)/t21-,22+,25+/m0/s1
InChIKeyLLMBTRWCXHYITP-SGIRGMQISA-N
XLogP4.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide with MolForge

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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 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
US10435369, Example 201
CID 134491434
US10435369, Example 185
CID 134491442

Frequently Asked Questions

What is the IUPAC name of 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide (CID 134491222) is 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide is CNC(=O)CN(CC(=O)NC)[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 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide?
The InChIKey is LLMBTRWCXHYITP-SGIRGMQISA-N. The full InChI is InChI=1S/C28H29F8N3O4S/c1-37-23(40)14-39(15-24(41)38-2)22-11-12-25(44(42,43)19-7-5-18(29)6-8-19)20-10-4-17(13-16(20)3-9-21(22)25)26(30,27(31,32)33)28(34,35)36/h4-8,10,13,21-22H,3,9,11-12,14-15H2,1-2H3,(H,37,40)(H,38,41)/t21-,22+,25+/m0/s1.
What are the key properties of 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide?
2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide has a molecular weight of 655.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide is sourced from PubChem (CID 134491222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).