N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide

C23H17F6N5O2S — CID 22030526

IUPACN-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H17F6N5O2S/c1-37(35,36)31-12-19-33-18-11-13(20-17(23(27,28)29)3-2-10-30-20)4-9-16(18)21(34-19)32-15-7-5-14(6-8-15)22(24,25)26/h2-11,31H,12H2,1H3,(H,32,33,34)
InChIKeyNHYGLRYSLHNADF-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.52
Rot. Bonds6

About N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide

N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide (PubChem CID 22030526) has the molecular formula C23H17F6N5O2S and a molecular weight of 541.48 g/mol. Its IUPAC name is N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
PubChem CID22030526
Molecular FormulaC23H17F6N5O2S
Molecular Weight541.48 g/mol
Exact Mass541.10
IUPAC NameN-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H17F6N5O2S/c1-37(35,36)31-12-19-33-18-11-13(20-17(23(27,28)29)3-2-10-30-20)4-9-16(18)21(34-19)32-15-7-5-14(6-8-15)22(24,25)26/h2-11,31H,12H2,1H3,(H,32,33,34)
InChIKeyNHYGLRYSLHNADF-UHFFFAOYSA-N
XLogP5.52
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide (CID 22030526) is N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide?
The InChIKey is NHYGLRYSLHNADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O2S/c1-37(35,36)31-12-19-33-18-11-13(20-17(23(27,28)29)3-2-10-30-20)4-9-16(18)21(34-19)32-15-7-5-14(6-8-15)22(24,25)26/h2-11,31H,12H2,1H3,(H,32,33,34).
What are the key properties of N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide?
N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide has a molecular weight of 541.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 22030526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).