[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone

C24H26F3NO3 — CID 121387383

IUPAC[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccc4)CC3C2)ccc1COCCC(F)(F)F
InChIInChI=1S/C24H26F3NO3/c1-30-21-13-17(7-8-18(21)16-31-12-10-24(25,26)27)22(29)28-11-9-23(14-20(23)15-28)19-5-3-2-4-6-19/h2-8,13,20H,9-12,14-16H2,1H3
InChIKeyMSSLAGADAFOHAZ-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.97
Rot. Bonds7

About [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone

[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (PubChem CID 121387383) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
PubChem CID121387383
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccc4)CC3C2)ccc1COCCC(F)(F)F
InChIInChI=1S/C24H26F3NO3/c1-30-21-13-17(7-8-18(21)16-31-12-10-24(25,26)27)22(29)28-11-9-23(14-20(23)15-28)19-5-3-2-4-6-19/h2-8,13,20H,9-12,14-16H2,1H3
InChIKeyMSSLAGADAFOHAZ-UHFFFAOYSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(5-phenyl-2-azabicyclo[3.1.1]heptan-2-yl)methanone
CID 138473824
[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 153321281
[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 121387349
[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138474007
(3-fluoro-4-propan-2-yloxyphenyl)-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 87055926
[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387372
(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 87055846
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387486
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387320
(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
CID 121387635
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The IUPAC name of [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (CID 121387383) is [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.
What is the SMILES notation for [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The canonical SMILES for [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is COc1cc(C(=O)N2CCC3(c4ccccc4)CC3C2)ccc1COCCC(F)(F)F.
What is the InChIKey of [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The InChIKey is MSSLAGADAFOHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-30-21-13-17(7-8-18(21)16-31-12-10-24(25,26)27)22(29)28-11-9-23(14-20(23)15-28)19-5-3-2-4-6-19/h2-8,13,20H,9-12,14-16H2,1H3.
What are the key properties of [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone has a molecular weight of 433.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is sourced from PubChem (CID 121387383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).