[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate

C29H28Cl2F4N2O6S — CID 141450884

IUPAC[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F)N(OC(=O)C(F)(F)F)S(=O)(=O)C1CC1
InChIInChI=1S/C29H28Cl2F4N2O6S/c30-17-8-18(31)10-21(9-17)42-22-11-19-3-4-20(12-22)36(19)14-16-7-26(32)25(13-24(16)15-1-2-15)27(38)37(43-28(39)29(33,34)35)44(40,41)23-5-6-23/h7-10,13,15,19-20,22-23H,1-6,11-12,14H2
InChIKeyMUVAOJDZZNZQES-UHFFFAOYSA-N
MW679.52 g/mol
LogP6.54
Rot. Bonds8

About [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450884) has the molecular formula C29H28Cl2F4N2O6S and a molecular weight of 679.52 g/mol. Its IUPAC name is [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
PubChem CID141450884
Molecular FormulaC29H28Cl2F4N2O6S
Molecular Weight679.52 g/mol
Exact Mass678.10
IUPAC Name[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F)N(OC(=O)C(F)(F)F)S(=O)(=O)C1CC1
InChIInChI=1S/C29H28Cl2F4N2O6S/c30-17-8-18(31)10-21(9-17)42-22-11-19-3-4-20(12-22)36(19)14-16-7-26(32)25(13-24(16)15-1-2-15)27(38)37(43-28(39)29(33,34)35)44(40,41)23-5-6-23/h7-10,13,15,19-20,22-23H,1-6,11-12,14H2
InChIKeyMUVAOJDZZNZQES-UHFFFAOYSA-N
XLogP6.54
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.52
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118353624
[[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450956
(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653686
[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450853
[[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450899
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate
CID 140765532
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450843

Frequently Asked Questions

What is the IUPAC name of [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450884) is [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate is O=C(c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F)N(OC(=O)C(F)(F)F)S(=O)(=O)C1CC1.
What is the InChIKey of [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is MUVAOJDZZNZQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F4N2O6S/c30-17-8-18(31)10-21(9-17)42-22-11-19-3-4-20(12-22)36(19)14-16-7-26(32)25(13-24(16)15-1-2-15)27(38)37(43-28(39)29(33,34)35)44(40,41)23-5-6-23/h7-10,13,15,19-20,22-23H,1-6,11-12,14H2.
What are the key properties of [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 679.52 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).