ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid

C32H35F3N2O2S — CID 142451107

IUPACethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid
SMILESCC.CC.O=C(O)Cc1ccc(-c2ccc(CN(Cc3cccnc3)Sc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H23F3N2O2S.2C2H6/c29-28(30,31)25-11-13-26(14-12-25)36-33(19-22-2-1-15-32-17-22)18-21-5-9-24(10-6-21)23-7-3-20(4-8-23)16-27(34)35;2*1-2/h1-15,17H,16,18-19H2,(H,34,35);2*1-2H3
InChIKeyRAMXHQXUEDTWOT-UHFFFAOYSA-N
MW568.71 g/mol
LogP9.16
Rot. Bonds9

About ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid

ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid (PubChem CID 142451107) has the molecular formula C32H35F3N2O2S and a molecular weight of 568.71 g/mol. Its IUPAC name is ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid
PubChem CID142451107
Molecular FormulaC32H35F3N2O2S
Molecular Weight568.71 g/mol
Exact Mass568.24
IUPAC Nameethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid
SMILESCC.CC.O=C(O)Cc1ccc(-c2ccc(CN(Cc3cccnc3)Sc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H23F3N2O2S.2C2H6/c29-28(30,31)25-11-13-26(14-12-25)36-33(19-22-2-1-15-32-17-22)18-21-5-9-24(10-6-21)23-7-3-20(4-8-23)16-27(34)35;2*1-2/h1-15,17H,16,18-19H2,(H,34,35);2*1-2H3
InChIKeyRAMXHQXUEDTWOT-UHFFFAOYSA-N
XLogP9.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86912439
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 78770926
2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 171910025
CID 66868100
CID 66868100
N-hydroxy-4-[[pyridin-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 174310052
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 139944013
2-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43817948
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51966521

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid (CID 142451107) is ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid is CC.CC.O=C(O)Cc1ccc(-c2ccc(CN(Cc3cccnc3)Sc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is RAMXHQXUEDTWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O2S.2C2H6/c29-28(30,31)25-11-13-26(14-12-25)36-33(19-22-2-1-15-32-17-22)18-21-5-9-24(10-6-21)23-7-3-20(4-8-23)16-27(34)35;2*1-2/h1-15,17H,16,18-19H2,(H,34,35);2*1-2H3.
What are the key properties of ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid?
ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 568.71 g/mol, XLogP of 9.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 142451107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).