[(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-(2-hydroxypropan-2-yl)cyclohexyl]methanone

C32H38F5NO2 — CID 122676206

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-(2-hydroxypropan-2-yl)cyclohexyl]methanone
SMILESCC(C)(O)C1CCC(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C32H38F5NO2/c1-29(2,40)23-9-6-21(7-10-23)28(39)38-17-16-31(19-20-4-12-25(33)13-5-20)26-14-11-24(30(3,34)32(35,36)37)18-22(26)8-15-27(31)38/h4-5,11-14,18,21,23,27,40H,6-10,15-17,19H2,1-3H3/t21?,23?,27-,30?,31-/m1/s1
InChIKeyNSKZRUSVXJOSIE-DVWIXIRRSA-N
MW563.65 g/mol
LogP7.18
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]-[4-(2-hydroxypropan-2-yl)cyclohexyl]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-(2-hydroxypropan-2-yl)cyclohexyl]methanone (PubChem CID 122676206) has the molecular formula C32H38F5NO2 and a molecular weight of 563.65 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]-[4-(2-hydroxypropan-2-yl)cyclohexyl]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-(2-hydroxypropan-2-yl)cyclohexyl]methanone
PubChem CID122676206
Molecular FormulaC32H38F5NO2
Molecular Weight563.65 g/mol
Exact Mass563.28
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-(2-hydroxypropan-2-yl)cyclohexyl]methanone
SMILESCC(C)(O)C1CCC(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C32H38F5NO2/c1-29(2,40)23-9-6-21(7-10-23)28(39)38-17-16-31(19-20-4-12-25(33)13-5-20)26-14-11-24(30(3,34)32(35,36)37)18-22(26)8-15-27(31)38/h4-5,11-14,18,21,23,27,40H,6-10,15-17,19H2,1-3H3/t21?,23?,27-,30?,31-/m1/s1
InChIKeyNSKZRUSVXJOSIE-DVWIXIRRSA-N
XLogP7.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-hydroxypropan-2-yl)cyclohexyl]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-(2-hydroxypropan-2-yl)cyclohexyl]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-(2-hydroxypropan-2-yl)cyclohexyl]methanone (CID 122676206) 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-(2-hydroxypropan-2-yl)cyclohexyl]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-(2-hydroxypropan-2-yl)cyclohexyl]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-(2-hydroxypropan-2-yl)cyclohexyl]methanone is CC(C)(O)C1CCC(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1.
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-(2-hydroxypropan-2-yl)cyclohexyl]methanone?
The InChIKey is NSKZRUSVXJOSIE-DVWIXIRRSA-N. The full InChI is InChI=1S/C32H38F5NO2/c1-29(2,40)23-9-6-21(7-10-23)28(39)38-17-16-31(19-20-4-12-25(33)13-5-20)26-14-11-24(30(3,34)32(35,36)37)18-22(26)8-15-27(31)38/h4-5,11-14,18,21,23,27,40H,6-10,15-17,19H2,1-3H3/t21?,23?,27-,30?,31-/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-(2-hydroxypropan-2-yl)cyclohexyl]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-(2-hydroxypropan-2-yl)cyclohexyl]methanone has a molecular weight of 563.65 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 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-(2-hydroxypropan-2-yl)cyclohexyl]methanone is sourced from PubChem (CID 122676206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).