1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one

C34H36F6N2O2 — CID 167618975

IUPAC1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
SMILESC=CC(=O)CC1C2CN(Cc3ccc(C(F)(F)F)cc3)CC12.C=CC(=O)CC1[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/2C17H18F3NO/c2*1-2-13(22)7-14-15-9-21(10-16(14)15)8-11-3-5-12(6-4-11)17(18,19)20/h2*2-6,14-16H,1,7-10H2/t14?,15-,16+;
InChIKeyMDWYRKCPQDCGGF-XSEGPNBXSA-N
MW618.66 g/mol
LogP7.06
Rot. Bonds10

About 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one

1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one (PubChem CID 167618975) has the molecular formula C34H36F6N2O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
PubChem CID167618975
Molecular FormulaC34H36F6N2O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC Name1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
SMILESC=CC(=O)CC1C2CN(Cc3ccc(C(F)(F)F)cc3)CC12.C=CC(=O)CC1[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/2C17H18F3NO/c2*1-2-13(22)7-14-15-9-21(10-16(14)15)8-11-3-5-12(6-4-11)17(18,19)20/h2*2-6,14-16H,1,7-10H2/t14?,15-,16+;
InChIKeyMDWYRKCPQDCGGF-XSEGPNBXSA-N
XLogP7.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
The IUPAC name of 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one (CID 167618975) is 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
The canonical SMILES for 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one is C=CC(=O)CC1C2CN(Cc3ccc(C(F)(F)F)cc3)CC12.C=CC(=O)CC1[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]12.
What is the InChIKey of 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
The InChIKey is MDWYRKCPQDCGGF-XSEGPNBXSA-N. The full InChI is InChI=1S/2C17H18F3NO/c2*1-2-13(22)7-14-15-9-21(10-16(14)15)8-11-3-5-12(6-4-11)17(18,19)20/h2*2-6,14-16H,1,7-10H2/t14?,15-,16+;.
What are the key properties of 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one has a molecular weight of 618.66 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one is sourced from PubChem (CID 167618975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).