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-methyl-2-piperazin-1-ylpropanamide

C30H33F8N3O3S — CID 134491327

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]-2-methyl-2-piperazin-1-ylpropanamide
SMILESCC(C)(C(=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)N1CCNCC1
InChIInChI=1S/C30H33F8N3O3S/c1-26(2,41-15-13-39-14-16-41)25(42)40-24-11-12-27(45(43,44)21-7-5-20(31)6-8-21)22-10-4-19(17-18(22)3-9-23(24)27)28(32,29(33,34)35)30(36,37)38/h4-8,10,17,23-24,39H,3,9,11-16H2,1-2H3,(H,40,42)/t23-,24+,27+/m0/s1
InChIKeyZLVJSFFKLGIXIS-CLCZQPDDSA-N
MW667.66 g/mol
LogP5.31
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]-2-methyl-2-piperazin-1-ylpropanamide

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-methyl-2-piperazin-1-ylpropanamide (PubChem CID 134491327) has the molecular formula C30H33F8N3O3S and a molecular weight of 667.66 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]-2-methyl-2-piperazin-1-ylpropanamide.

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]-2-methyl-2-piperazin-1-ylpropanamide
PubChem CID134491327
Molecular FormulaC30H33F8N3O3S
Molecular Weight667.66 g/mol
Exact Mass667.21
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]-2-methyl-2-piperazin-1-ylpropanamide
SMILESCC(C)(C(=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)N1CCNCC1
InChIInChI=1S/C30H33F8N3O3S/c1-26(2,41-15-13-39-14-16-41)25(42)40-24-11-12-27(45(43,44)21-7-5-20(31)6-8-21)22-10-4-19(17-18(22)3-9-23(24)27)28(32,29(33,34)35)30(36,37)38/h4-8,10,17,23-24,39H,3,9,11-16H2,1-2H3,(H,40,42)/t23-,24+,27+/m0/s1
InChIKeyZLVJSFFKLGIXIS-CLCZQPDDSA-N
XLogP5.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
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]-2-methyl-2-piperazin-1-ylpropanamide 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]-2-methyl-2-piperazin-1-ylpropanamide?
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]-2-methyl-2-piperazin-1-ylpropanamide (CID 134491327) 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]-2-methyl-2-piperazin-1-ylpropanamide.
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]-2-methyl-2-piperazin-1-ylpropanamide?
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]-2-methyl-2-piperazin-1-ylpropanamide is CC(C)(C(=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)N1CCNCC1.
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]-2-methyl-2-piperazin-1-ylpropanamide?
The InChIKey is ZLVJSFFKLGIXIS-CLCZQPDDSA-N. The full InChI is InChI=1S/C30H33F8N3O3S/c1-26(2,41-15-13-39-14-16-41)25(42)40-24-11-12-27(45(43,44)21-7-5-20(31)6-8-21)22-10-4-19(17-18(22)3-9-23(24)27)28(32,29(33,34)35)30(36,37)38/h4-8,10,17,23-24,39H,3,9,11-16H2,1-2H3,(H,40,42)/t23-,24+,27+/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]-2-methyl-2-piperazin-1-ylpropanamide?
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-methyl-2-piperazin-1-ylpropanamide has a molecular weight of 667.66 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 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]-2-methyl-2-piperazin-1-ylpropanamide is sourced from PubChem (CID 134491327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).