2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

C50H46F2N2O5S — CID 58769570

IUPAC2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc(S(=O)(O)(O)CC4CC5CCC4C5)cc3)c(CCC3CC4CCC3C4)c2)c1
InChIInChI=1S/C50H46F2N2O5S/c51-47-5-1-3-41(45(47)27-53)35-13-19-43(42-4-2-6-48(52)46(42)28-54)44(26-35)50(55)37-14-20-49(36(25-37)12-11-33-22-30-7-9-32(33)21-30)59-39-15-17-40(18-16-39)60(56,57,58)29-38-24-31-8-10-34(38)23-31/h1-6,13-20,25-26,30-34,38H,7-12,21-24,29H2,(H2,56,57,58)
InChIKeyKUUROYMWQMUWNU-UHFFFAOYSA-N
MW824.99 g/mol
LogP12.00
Rot. Bonds12

About 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769570) has the molecular formula C50H46F2N2O5S and a molecular weight of 824.99 g/mol. Its IUPAC name is 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
PubChem CID58769570
Molecular FormulaC50H46F2N2O5S
Molecular Weight824.99 g/mol
Exact Mass824.31
IUPAC Name2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc(S(=O)(O)(O)CC4CC5CCC4C5)cc3)c(CCC3CC4CCC3C4)c2)c1
InChIInChI=1S/C50H46F2N2O5S/c51-47-5-1-3-41(45(47)27-53)35-13-19-43(42-4-2-6-48(52)46(42)28-54)44(26-35)50(55)37-14-20-49(36(25-37)12-11-33-22-30-7-9-32(33)21-30)59-39-15-17-40(18-16-39)60(56,57,58)29-38-24-31-8-10-34(38)23-31/h1-6,13-20,25-26,30-34,38H,7-12,21-24,29H2,(H2,56,57,58)
InChIKeyKUUROYMWQMUWNU-UHFFFAOYSA-N
XLogP12.00
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile with MolForge

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Related Compounds

2-[3-[4-[6,8-Bis[dihydroxy-(2-methylbutyl)-oxo-lambda6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769514
[4-[3-[3-(3,3-Dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769523
2-[4-(2-Cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-lambda6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile
CID 58769527
2-[4-(2-Cyano-3-fluorophenyl)-3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile
CID 58769533
2-[3-[4-[6,8-Bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769538
[4-[3-[3-[2-(2-Bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769546
2-[4-(2-Cyano-3-fluorophenyl)-3-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-lambda6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile
CID 58769554
2-[3-[4-[4-(Butyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769565
2-[3-[3-[2-(2-Bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769576
[4-[3-[4-[4-[Dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769580
[4-[3-[4-[4-[Dihydroxy-(2-methylpropyl)-oxo-lambda6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769586
2-[3-[4-[4-(Tert-butyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769589

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769570) is 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc(S(=O)(O)(O)CC4CC5CCC4C5)cc3)c(CCC3CC4CCC3C4)c2)c1.
What is the InChIKey of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
The InChIKey is KUUROYMWQMUWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F2N2O5S/c51-47-5-1-3-41(45(47)27-53)35-13-19-43(42-4-2-6-48(52)46(42)28-54)44(26-35)50(55)37-14-20-49(36(25-37)12-11-33-22-30-7-9-32(33)21-30)59-39-15-17-40(18-16-39)60(56,57,58)29-38-24-31-8-10-34(38)23-31/h1-6,13-20,25-26,30-34,38H,7-12,21-24,29H2,(H2,56,57,58).
What are the key properties of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 824.99 g/mol, XLogP of 12.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).