[(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]-(4,4-difluorocyclohexyl)methanone

C29H30F7NO — CID 122676403

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]-(4,4-difluorocyclohexyl)methanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CCC(F)(F)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H30F7NO/c1-26(31,29(34,35)36)21-5-8-23-20(16-21)4-9-24-27(23,17-18-2-6-22(30)7-3-18)14-15-37(24)25(38)19-10-12-28(32,33)13-11-19/h2-3,5-8,16,19,24H,4,9-15,17H2,1H3/t24-,26?,27-/m1/s1
InChIKeyMIEPMSJADKCTLU-FXQIWMCUSA-N
MW541.55 g/mol
LogP7.43
Rot. Bonds4

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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone (PubChem CID 122676403) has the molecular formula C29H30F7NO and a molecular weight of 541.55 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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone
PubChem CID122676403
Molecular FormulaC29H30F7NO
Molecular Weight541.55 g/mol
Exact Mass541.22
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]-(4,4-difluorocyclohexyl)methanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CCC(F)(F)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H30F7NO/c1-26(31,29(34,35)36)21-5-8-23-20(16-21)4-9-24-27(23,17-18-2-6-22(30)7-3-18)14-15-37(24)25(38)19-10-12-28(32,33)13-11-19/h2-3,5-8,16,19,24H,4,9-15,17H2,1H3/t24-,26?,27-/m1/s1
InChIKeyMIEPMSJADKCTLU-FXQIWMCUSA-N
XLogP7.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone (CID 122676403) 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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CCC(F)(F)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]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is MIEPMSJADKCTLU-FXQIWMCUSA-N. The full InChI is InChI=1S/C29H30F7NO/c1-26(31,29(34,35)36)21-5-8-23-20(16-21)4-9-24-27(23,17-18-2-6-22(30)7-3-18)14-15-37(24)25(38)19-10-12-28(32,33)13-11-19/h2-3,5-8,16,19,24H,4,9-15,17H2,1H3/t24-,26?,27-/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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 541.55 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 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]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 122676403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).