bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate

C40H38F6N6O7 — CID 161306202

IUPACbis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate
SMILESCc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)F)n1.Cc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)F)n1.O.O.O
InChIInChI=1S/2C20H16F3N3O2.3H2O/c2*1-12-25-17(20(21,22)23)10-18(26-12)24-11-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(27)28;;;/h2*2-10H,11H2,1H3,(H,27,28)(H,24,25,26);3*1H2
InChIKeyHJHPKNJGMKPJBN-UHFFFAOYSA-N
MW828.77 g/mol
LogP7.09
Rot. Bonds10

About bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate

bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate (PubChem CID 161306202) has the molecular formula C40H38F6N6O7 and a molecular weight of 828.77 g/mol. Its IUPAC name is bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate.

Molecular Properties

Compound Namebis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate
PubChem CID161306202
Molecular FormulaC40H38F6N6O7
Molecular Weight828.77 g/mol
Exact Mass828.27
IUPAC Namebis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate
SMILESCc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)F)n1.Cc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)F)n1.O.O.O
InChIInChI=1S/2C20H16F3N3O2.3H2O/c2*1-12-25-17(20(21,22)23)10-18(26-12)24-11-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(27)28;;;/h2*2-10H,11H2,1H3,(H,27,28)(H,24,25,26);3*1H2
InChIKeyHJHPKNJGMKPJBN-UHFFFAOYSA-N
XLogP7.09
TPSA244.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.77
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4'-[[[5,6,7,8-Tetrahydro-2-(trifluoromethyl)-4-quinazolinyl]amino]methyl][1,1'-biphenyl]-2-carboxylic acid
CID 9846535
4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453953
2-[2-Amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 15983850
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid
CID 73295314
2-Phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307663
US9969726, Example 86
CID 118577435
US9969726, Example 104
CID 118586361
US9969726, Example 92
CID 118586364
US9969726, Example 100
CID 118586369
US9969726, Example 108
CID 118586371
US9969726, Example 91
CID 118586373
US9969726, Example 82
CID 118586625

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate?
The IUPAC name of bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate (CID 161306202) is bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate.
What is the SMILES notation for bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate?
The canonical SMILES for bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate is Cc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)F)n1.Cc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)F)n1.O.O.O.
What is the InChIKey of bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate?
The InChIKey is HJHPKNJGMKPJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16F3N3O2.3H2O/c2*1-12-25-17(20(21,22)23)10-18(26-12)24-11-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(27)28;;;/h2*2-10H,11H2,1H3,(H,27,28)(H,24,25,26);3*1H2.
What are the key properties of bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate?
bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate has a molecular weight of 828.77 g/mol, XLogP of 7.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate is sourced from PubChem (CID 161306202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).