2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid

C39H29F3N2O4S — CID 139944047

IUPAC2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1-c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C39H29F3N2O4S/c40-39(41,42)32-19-15-29(16-20-32)30-17-21-33(22-18-30)49(47,48)44(26-28-6-5-23-43-24-28)25-27-11-13-31(14-12-27)34-7-1-2-8-35(34)36-9-3-4-10-37(36)38(45)46/h1-24H,25-26H2,(H,45,46)
InChIKeyIMLPZFFTWFQRHM-UHFFFAOYSA-N
MW678.73 g/mol
LogP9.19
Rot. Bonds10

About 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid

2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid (PubChem CID 139944047) has the molecular formula C39H29F3N2O4S and a molecular weight of 678.73 g/mol. Its IUPAC name is 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
PubChem CID139944047
Molecular FormulaC39H29F3N2O4S
Molecular Weight678.73 g/mol
Exact Mass678.18
IUPAC Name2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1-c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C39H29F3N2O4S/c40-39(41,42)32-19-15-29(16-20-32)30-17-21-33(22-18-30)49(47,48)44(26-28-6-5-23-43-24-28)25-27-11-13-31(14-12-27)34-7-1-2-8-35(34)36-9-3-4-10-37(36)38(45)46/h1-24H,25-26H2,(H,45,46)
InChIKeyIMLPZFFTWFQRHM-UHFFFAOYSA-N
XLogP9.19
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 78770926
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139943832
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 52634275
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 139943702
ethane;2-[4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)phenyl]sulfanylamino]methyl]phenyl]phenyl]acetic acid
CID 142451107
tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid (CID 139944047) is 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1-c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid?
The InChIKey is IMLPZFFTWFQRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N2O4S/c40-39(41,42)32-19-15-29(16-20-32)30-17-21-33(22-18-30)49(47,48)44(26-28-6-5-23-43-24-28)25-27-11-13-31(14-12-27)34-7-1-2-8-35(34)36-9-3-4-10-37(36)38(45)46/h1-24H,25-26H2,(H,45,46).
What are the key properties of 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid?
2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid has a molecular weight of 678.73 g/mol, XLogP of 9.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 139944047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).