4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

C29H28F8N2O5S — CID 122678750

IUPAC4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCN1CC2N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2ccccc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C29H28F8N2O5S/c1-38-16-22-26(45(43,44)19-5-3-2-4-6-19,13-14-39(22)24(42)25(30)11-9-17(10-12-25)23(40)41)20-8-7-18(15-21(20)38)27(31,28(32,33)34)29(35,36)37/h2-8,15,17,22H,9-14,16H2,1H3,(H,40,41)
InChIKeyLDMASGNBXNKNES-UHFFFAOYSA-N
MW668.60 g/mol
LogP5.68
Rot. Bonds5

About 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 122678750) has the molecular formula C29H28F8N2O5S and a molecular weight of 668.60 g/mol. Its IUPAC name is 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
PubChem CID122678750
Molecular FormulaC29H28F8N2O5S
Molecular Weight668.60 g/mol
Exact Mass668.16
IUPAC Name4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCN1CC2N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2ccccc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C29H28F8N2O5S/c1-38-16-22-26(45(43,44)19-5-3-2-4-6-19,13-14-39(22)24(42)25(30)11-9-17(10-12-25)23(40)41)20-8-7-18(15-21(20)38)27(31,28(32,33)34)29(35,36)37/h2-8,15,17,22H,9-14,16H2,1H3,(H,40,41)
InChIKeyLDMASGNBXNKNES-UHFFFAOYSA-N
XLogP5.68
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (CID 122678750) is 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is CN1CC2N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2ccccc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.
What is the InChIKey of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The InChIKey is LDMASGNBXNKNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F8N2O5S/c1-38-16-22-26(45(43,44)19-5-3-2-4-6-19,13-14-39(22)24(42)25(30)11-9-17(10-12-25)23(40)41)20-8-7-18(15-21(20)38)27(31,28(32,33)34)29(35,36)37/h2-8,15,17,22H,9-14,16H2,1H3,(H,40,41).
What are the key properties of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 668.60 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 122678750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).