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

C30H28F8N2O5S — CID 155023849

IUPAC(3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CC(C=O)[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/C30H28F8N2O5S/c1-17(42)39-10-12-40(13-11-39)26(43)23-15-20(16-41)27(46(44,45)22-6-4-21(31)5-7-22)24-9-3-19(14-18(24)2-8-25(23)27)28(32,29(33,34)35)30(36,37)38/h3-7,9,14,16,20,23,25H,2,8,10-13,15H2,1H3/t20?,23-,25+,27+/m1/s1
InChIKeyGWPLSTRUAGNARN-LLSHSZAFSA-N
MW680.61 g/mol
LogP4.87
Rot. Bonds5

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

(3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde (PubChem CID 155023849) has the molecular formula C30H28F8N2O5S and a molecular weight of 680.61 g/mol. Its IUPAC name is (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde
PubChem CID155023849
Molecular FormulaC30H28F8N2O5S
Molecular Weight680.61 g/mol
Exact Mass680.16
IUPAC Name(3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CC(C=O)[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/C30H28F8N2O5S/c1-17(42)39-10-12-40(13-11-39)26(43)23-15-20(16-41)27(46(44,45)22-6-4-21(31)5-7-22)24-9-3-19(14-18(24)2-8-25(23)27)28(32,29(33,34)35)30(36,37)38/h3-7,9,14,16,20,23,25H,2,8,10-13,15H2,1H3/t20?,23-,25+,27+/m1/s1
InChIKeyGWPLSTRUAGNARN-LLSHSZAFSA-N
XLogP4.87
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

[(3S,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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134491401
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-(methanesulfonamido)cyclobutyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134491533
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
CID 122669168
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]-2-amino-2-methylpropanamide
CID 134491519
2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone
CID 158838260
trans-(3R,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122669236
(1S,3S,4S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122678852
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925
1-[(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]ethanamine
CID 134510911
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669223

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde?
The IUPAC name of (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde (CID 155023849) is (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde.
What is the SMILES notation for (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde?
The canonical SMILES for (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde is CC(=O)N1CCN(C(=O)[C@@H]2CC(C=O)[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 (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde?
The InChIKey is GWPLSTRUAGNARN-LLSHSZAFSA-N. The full InChI is InChI=1S/C30H28F8N2O5S/c1-17(42)39-10-12-40(13-11-39)26(43)23-15-20(16-41)27(46(44,45)22-6-4-21(31)5-7-22)24-9-3-19(14-18(24)2-8-25(23)27)28(32,29(33,34)35)30(36,37)38/h3-7,9,14,16,20,23,25H,2,8,10-13,15H2,1H3/t20?,23-,25+,27+/m1/s1.
What are the key properties of (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde?
(3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde has a molecular weight of 680.61 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9bS)-3-(4-acetylpiperazine-1-carbonyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-1-carbaldehyde is sourced from PubChem (CID 155023849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).