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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid

C29H28F8N2O5S — CID 122669143

IUPAC1-[(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-methylpiperidine-4-carboxylic acid
SMILESCC1CN(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCC1C(=O)O
InChIInChI=1S/C29H28F8N2O5S/c1-16-15-38(12-10-21(16)24(40)41)25(42)39-13-11-26(45(43,44)20-6-4-19(30)5-7-20)22-8-3-18(14-17(22)2-9-23(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,14,16,21,23H,2,9-13,15H2,1H3,(H,40,41)/t16?,21?,23-,26-/m1/s1
InChIKeyJHUZNZHWSOZRLD-AAPRQYKCSA-N
MW668.60 g/mol
LogP5.97
Rot. Bonds4

About 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid

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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 122669143) has the molecular formula C29H28F8N2O5S and a molecular weight of 668.60 g/mol. Its IUPAC name is 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(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-methylpiperidine-4-carboxylic acid
PubChem CID122669143
Molecular FormulaC29H28F8N2O5S
Molecular Weight668.60 g/mol
Exact Mass668.16
IUPAC Name1-[(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-methylpiperidine-4-carboxylic acid
SMILESCC1CN(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCC1C(=O)O
InChIInChI=1S/C29H28F8N2O5S/c1-16-15-38(12-10-21(16)24(40)41)25(42)39-13-11-26(45(43,44)20-6-4-19(30)5-7-20)22-8-3-18(14-17(22)2-9-23(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,14,16,21,23H,2,9-13,15H2,1H3,(H,40,41)/t16?,21?,23-,26-/m1/s1
InChIKeyJHUZNZHWSOZRLD-AAPRQYKCSA-N
XLogP5.97
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid (CID 122669143) is 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid is CC1CN(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCC1C(=O)O.
What is the InChIKey of 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is JHUZNZHWSOZRLD-AAPRQYKCSA-N. The full InChI is InChI=1S/C29H28F8N2O5S/c1-16-15-38(12-10-21(16)24(40)41)25(42)39-13-11-26(45(43,44)20-6-4-19(30)5-7-20)22-8-3-18(14-17(22)2-9-23(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,14,16,21,23H,2,9-13,15H2,1H3,(H,40,41)/t16?,21?,23-,26-/m1/s1.
What are the key properties of 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid?
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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 668.60 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]indole-3-carbonyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 122669143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).