(3S)-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-methyl-3-propylpiperidine-4-carboxylic acid

C32H34F8N2O5S — CID 147853614

IUPAC(3S)-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-methyl-3-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C)CN(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/C32H34F8N2O5S/c1-3-13-28(2)18-41(15-12-24(28)26(43)44)27(45)42-16-14-29(48(46,47)22-8-6-21(33)7-9-22)23-10-5-20(17-19(23)4-11-25(29)42)30(34,31(35,36)37)32(38,39)40/h5-10,17,24-25H,3-4,11-16,18H2,1-2H3,(H,43,44)/t24?,25-,28-,29-/m1/s1
InChIKeyHVHNYQVSMMXNPS-UKLKYYDMSA-N
MW710.68 g/mol
LogP7.14
Rot. Bonds6

About (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid

(3S)-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-methyl-3-propylpiperidine-4-carboxylic acid (PubChem CID 147853614) has the molecular formula C32H34F8N2O5S and a molecular weight of 710.68 g/mol. Its IUPAC name is (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-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-methyl-3-propylpiperidine-4-carboxylic acid
PubChem CID147853614
Molecular FormulaC32H34F8N2O5S
Molecular Weight710.68 g/mol
Exact Mass710.21
IUPAC Name(3S)-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-methyl-3-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C)CN(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/C32H34F8N2O5S/c1-3-13-28(2)18-41(15-12-24(28)26(43)44)27(45)42-16-14-29(48(46,47)22-8-6-21(33)7-9-22)23-10-5-20(17-19(23)4-11-25(29)42)30(34,31(35,36)37)32(38,39)40/h5-10,17,24-25H,3-4,11-16,18H2,1-2H3,(H,43,44)/t24?,25-,28-,29-/m1/s1
InChIKeyHVHNYQVSMMXNPS-UKLKYYDMSA-N
XLogP7.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid (CID 147853614) is (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid is CCC[C@]1(C)CN(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 (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid?
The InChIKey is HVHNYQVSMMXNPS-UKLKYYDMSA-N. The full InChI is InChI=1S/C32H34F8N2O5S/c1-3-13-28(2)18-41(15-12-24(28)26(43)44)27(45)42-16-14-29(48(46,47)22-8-6-21(33)7-9-22)23-10-5-20(17-19(23)4-11-25(29)42)30(34,31(35,36)37)32(38,39)40/h5-10,17,24-25H,3-4,11-16,18H2,1-2H3,(H,43,44)/t24?,25-,28-,29-/m1/s1.
What are the key properties of (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid?
(3S)-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-methyl-3-propylpiperidine-4-carboxylic acid has a molecular weight of 710.68 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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-methyl-3-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 147853614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).