6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine

C28H25Cl2F3N4O3S — CID 118916028

IUPAC6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESCOc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C28H25Cl2F3N4O3S/c1-40-27-35-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(36-27)34-22-12-14-37(15-13-22)41(38,39)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H,34,35,36)
InChIKeyMNIKSBBWBZVVQV-UHFFFAOYSA-N
MW625.50 g/mol
LogP6.85
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 118916028) has the molecular formula C28H25Cl2F3N4O3S and a molecular weight of 625.50 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
PubChem CID118916028
Molecular FormulaC28H25Cl2F3N4O3S
Molecular Weight625.50 g/mol
Exact Mass624.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESCOc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C28H25Cl2F3N4O3S/c1-40-27-35-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(36-27)34-22-12-14-37(15-13-22)41(38,39)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H,34,35,36)
InChIKeyMNIKSBBWBZVVQV-UHFFFAOYSA-N
XLogP6.85
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.50
LogP ≤ 56.85
H-Bond Donors ≤ 51
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 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (CID 118916028) is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is COc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is MNIKSBBWBZVVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O3S/c1-40-27-35-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(36-27)34-22-12-14-37(15-13-22)41(38,39)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H,34,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 625.50 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).