4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate

C32H27F6N5O5S — CID 88938034

IUPAC4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C25H17F6N5O.C7H8O3S.H2O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31;1-6-2-4-7(5-3-6)11(8,9)10;/h2-13H,1H3,(H,34,37)(H,33,35,36);2-5H,1H3,(H,8,9,10);1H2
InChIKeyIKVUIRAFEUVDTQ-UHFFFAOYSA-N
MW707.65 g/mol
LogP7.30
Rot. Bonds6

About 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate

4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate (PubChem CID 88938034) has the molecular formula C32H27F6N5O5S and a molecular weight of 707.65 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate
PubChem CID88938034
Molecular FormulaC32H27F6N5O5S
Molecular Weight707.65 g/mol
Exact Mass707.16
IUPAC Name4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C25H17F6N5O.C7H8O3S.H2O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31;1-6-2-4-7(5-3-6)11(8,9)10;/h2-13H,1H3,(H,34,37)(H,33,35,36);2-5H,1H3,(H,8,9,10);1H2
InChIKeyIKVUIRAFEUVDTQ-UHFFFAOYSA-N
XLogP7.30
TPSA165.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.65
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate?
The IUPAC name of 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate (CID 88938034) is 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(S(=O)(=O)O)cc1.O.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate?
The InChIKey is IKVUIRAFEUVDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O.C7H8O3S.H2O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31;1-6-2-4-7(5-3-6)11(8,9)10;/h2-13H,1H3,(H,34,37)(H,33,35,36);2-5H,1H3,(H,8,9,10);1H2.
What are the key properties of 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate?
4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate has a molecular weight of 707.65 g/mol, XLogP of 7.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrate is sourced from PubChem (CID 88938034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).