[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C29H33F5N2O3S — CID 122676333

IUPAC[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CCN(S(C)(=O)=O)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H33F5N2O3S/c1-27(31,29(32,33)34)22-6-9-24-21(17-22)5-10-25-28(24,18-19-3-7-23(30)8-4-19)13-16-36(25)26(37)20-11-14-35(15-12-20)40(2,38)39/h3-4,6-9,17,20,25H,5,10-16,18H2,1-2H3/t25-,27?,28-/m1/s1
InChIKeyYEVCXBBSKQCEGS-LWOXTOHASA-N
MW584.65 g/mol
LogP5.27
Rot. Bonds5

About [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 122676333) has the molecular formula C29H33F5N2O3S and a molecular weight of 584.65 g/mol. Its IUPAC name is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID122676333
Molecular FormulaC29H33F5N2O3S
Molecular Weight584.65 g/mol
Exact Mass584.21
IUPAC Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CCN(S(C)(=O)=O)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H33F5N2O3S/c1-27(31,29(32,33)34)22-6-9-24-21(17-22)5-10-25-28(24,18-19-3-7-23(30)8-4-19)13-16-36(25)26(37)20-11-14-35(15-12-20)40(2,38)39/h3-4,6-9,17,20,25H,5,10-16,18H2,1-2H3/t25-,27?,28-/m1/s1
InChIKeyYEVCXBBSKQCEGS-LWOXTOHASA-N
XLogP5.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 122676333) is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CCN(S(C)(=O)=O)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is YEVCXBBSKQCEGS-LWOXTOHASA-N. The full InChI is InChI=1S/C29H33F5N2O3S/c1-27(31,29(32,33)34)22-6-9-24-21(17-22)5-10-25-28(24,18-19-3-7-23(30)8-4-19)13-16-36(25)26(37)20-11-14-35(15-12-20)40(2,38)39/h3-4,6-9,17,20,25H,5,10-16,18H2,1-2H3/t25-,27?,28-/m1/s1.
What are the key properties of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 584.65 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 122676333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).