3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

C29H30F5NO5S — CID 134488347

About 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 134488347) has the molecular formula C29H30F5NO5S and a molecular weight of 599.62 g/mol. Its IUPAC name is 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 134488347
• Molecular Formula: C29H30F5NO5S
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.18
• IUPAC Name: 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)NCC3CC(C(=O)O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C29H30F5NO5S/c1-27(31,29(32,33)34)19-3-9-23-17(14-19)2-8-24-22(25(36)35-15-16-12-18(13-16)26(37)38)10-11-28(23,24)41(39,40)21-6-4-20(30)5-7-21/h3-7,9,14,16,18,22,24H,2,8,10-13,15H2,1H3,(H,35,36)(H,37,38)/t16?,18?,22-,24+,27?,28-/m1/s1
• InChIKey: WPAUCPFDKYIQOU-LFVKOJIXSA-N
• XLogP: 5.44
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 134488347) is 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)NCC3CC(C(=O)O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?

The InChIKey is WPAUCPFDKYIQOU-LFVKOJIXSA-N. The full InChI is InChI=1S/C29H30F5NO5S/c1-27(31,29(32,33)34)19-3-9-23-17(14-19)2-8-24-22(25(36)35-15-16-12-18(13-16)26(37)38)10-11-28(23,24)41(39,40)21-6-4-20(30)5-7-21/h3-7,9,14,16,18,22,24H,2,8,10-13,15H2,1H3,(H,35,36)(H,37,38)/t16?,18?,22-,24+,27?,28-/m1/s1.

What are the key properties of 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?

3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 599.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 134488347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).