4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid

C28H24ClF3N4O4S — CID 118916122

IUPAC4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C28H24ClF3N4O4S/c29-21-8-5-18(6-9-21)25(17-1-3-19(4-2-17)27(37)38)20-7-10-24-23(15-20)26(34-16-33-24)35-22-11-13-36(14-12-22)41(39,40)28(30,31)32/h1-10,15-16,22,25H,11-14H2,(H,37,38)(H,33,34,35)
InChIKeyLWUZAQURXGLDAJ-UHFFFAOYSA-N
MW605.04 g/mol
LogP5.89
Rot. Bonds7

About 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid

4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid (PubChem CID 118916122) has the molecular formula C28H24ClF3N4O4S and a molecular weight of 605.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
PubChem CID118916122
Molecular FormulaC28H24ClF3N4O4S
Molecular Weight605.04 g/mol
Exact Mass604.12
IUPAC Name4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C28H24ClF3N4O4S/c29-21-8-5-18(6-9-21)25(17-1-3-19(4-2-17)27(37)38)20-7-10-24-23(15-20)26(34-16-33-24)35-22-11-13-36(14-12-22)41(39,40)28(30,31)32/h1-10,15-16,22,25H,11-14H2,(H,37,38)(H,33,34,35)
InChIKeyLWUZAQURXGLDAJ-UHFFFAOYSA-N
XLogP5.89
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.04
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid (CID 118916122) is 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid is O=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid?
The InChIKey is LWUZAQURXGLDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O4S/c29-21-8-5-18(6-9-21)25(17-1-3-19(4-2-17)27(37)38)20-7-10-24-23(15-20)26(34-16-33-24)35-22-11-13-36(14-12-22)41(39,40)28(30,31)32/h1-10,15-16,22,25H,11-14H2,(H,37,38)(H,33,34,35).
What are the key properties of 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid?
4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid has a molecular weight of 605.04 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid is sourced from PubChem (CID 118916122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).