3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one

C36H29F3N2O3S2 — CID 142450936

IUPAC3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one
SMILESCc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCn3ccc(=O)c(O)c3)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C36H29F3N2O3S2/c1-24-9-12-27-5-2-3-8-31(27)35(24)46-41(21-29-15-16-34(44-29)36(37,38)39)20-25-10-13-26(14-11-25)28-6-4-7-30(19-28)45-23-40-18-17-32(42)33(43)22-40/h2-19,22,43H,20-21,23H2,1H3
InChIKeyGOSJLFYVPHPCNY-UHFFFAOYSA-N
MW658.77 g/mol
LogP9.75
Rot. Bonds10

About 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one

3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one (PubChem CID 142450936) has the molecular formula C36H29F3N2O3S2 and a molecular weight of 658.77 g/mol. Its IUPAC name is 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one
PubChem CID142450936
Molecular FormulaC36H29F3N2O3S2
Molecular Weight658.77 g/mol
Exact Mass658.16
IUPAC Name3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one
SMILESCc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCn3ccc(=O)c(O)c3)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C36H29F3N2O3S2/c1-24-9-12-27-5-2-3-8-31(27)35(24)46-41(21-29-15-16-34(44-29)36(37,38)39)20-25-10-13-26(14-11-25)28-6-4-7-30(19-28)45-23-40-18-17-32(42)33(43)22-40/h2-19,22,43H,20-21,23H2,1H3
InChIKeyGOSJLFYVPHPCNY-UHFFFAOYSA-N
XLogP9.75
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one?
The IUPAC name of 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one (CID 142450936) is 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one.
What is the SMILES notation for 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one?
The canonical SMILES for 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one is Cc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCn3ccc(=O)c(O)c3)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one?
The InChIKey is GOSJLFYVPHPCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N2O3S2/c1-24-9-12-27-5-2-3-8-31(27)35(24)46-41(21-29-15-16-34(44-29)36(37,38)39)20-25-10-13-26(14-11-25)28-6-4-7-30(19-28)45-23-40-18-17-32(42)33(43)22-40/h2-19,22,43H,20-21,23H2,1H3.
What are the key properties of 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one?
3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one has a molecular weight of 658.77 g/mol, XLogP of 9.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one is sourced from PubChem (CID 142450936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).