1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione

C33H37F2NO2 — CID 159409665

IUPAC1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione
SMILESCC1=C(C(=O)CCC(=O)C2[C@H]3CN(C4CCC(c5ccccc5)CC4)C[C@@H]23)c2cccc(C(C)(F)F)c2C1
InChIInChI=1S/C33H37F2NO2/c1-20-17-25-24(9-6-10-28(25)33(2,34)35)31(20)29(37)15-16-30(38)32-26-18-36(19-27(26)32)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-10,22-23,26-27,32H,11-19H2,1-2H3/t22?,23?,26-,27+,32?
InChIKeyCNHVHEXLHXCGPH-QJAUYLMBSA-N
MW517.66 g/mol
LogP6.95
Rot. Bonds8

About 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione

1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione (PubChem CID 159409665) has the molecular formula C33H37F2NO2 and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione
PubChem CID159409665
Molecular FormulaC33H37F2NO2
Molecular Weight517.66 g/mol
Exact Mass517.28
IUPAC Name1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione
SMILESCC1=C(C(=O)CCC(=O)C2[C@H]3CN(C4CCC(c5ccccc5)CC4)C[C@@H]23)c2cccc(C(C)(F)F)c2C1
InChIInChI=1S/C33H37F2NO2/c1-20-17-25-24(9-6-10-28(25)33(2,34)35)31(20)29(37)15-16-30(38)32-26-18-36(19-27(26)32)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-10,22-23,26-27,32H,11-19H2,1-2H3/t22?,23?,26-,27+,32?
InChIKeyCNHVHEXLHXCGPH-QJAUYLMBSA-N
XLogP6.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione?
The IUPAC name of 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione (CID 159409665) is 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione is CC1=C(C(=O)CCC(=O)C2[C@H]3CN(C4CCC(c5ccccc5)CC4)C[C@@H]23)c2cccc(C(C)(F)F)c2C1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione?
The InChIKey is CNHVHEXLHXCGPH-QJAUYLMBSA-N. The full InChI is InChI=1S/C33H37F2NO2/c1-20-17-25-24(9-6-10-28(25)33(2,34)35)31(20)29(37)15-16-30(38)32-26-18-36(19-27(26)32)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-10,22-23,26-27,32H,11-19H2,1-2H3/t22?,23?,26-,27+,32?.
What are the key properties of 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione?
1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione has a molecular weight of 517.66 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)-2-methyl-3H-inden-1-yl]-4-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butane-1,4-dione is sourced from PubChem (CID 159409665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).