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

C28H25Cl2F3N4O2S — CID 118916057

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C28H25Cl2F3N4O2S/c29-22-6-1-19(2-7-22)26(20-3-8-23(30)9-4-20)21-5-10-25-24(15-21)27(36-17-35-25)34-16-18-11-13-37(14-12-18)40(38,39)28(31,32)33/h1-10,15,17-18,26H,11-14,16H2,(H,34,35,36)
InChIKeyRSLIVYJRDCBNSL-UHFFFAOYSA-N
MW609.50 g/mol
LogP7.09
Rot. Bonds7

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

6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine (PubChem CID 118916057) has the molecular formula C28H25Cl2F3N4O2S and a molecular weight of 609.50 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine
PubChem CID118916057
Molecular FormulaC28H25Cl2F3N4O2S
Molecular Weight609.50 g/mol
Exact Mass608.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C28H25Cl2F3N4O2S/c29-22-6-1-19(2-7-22)26(20-3-8-23(30)9-4-20)21-5-10-25-24(15-21)27(36-17-35-25)34-16-18-11-13-37(14-12-18)40(38,39)28(31,32)33/h1-10,15,17-18,26H,11-14,16H2,(H,34,35,36)
InChIKeyRSLIVYJRDCBNSL-UHFFFAOYSA-N
XLogP7.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.50
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10115841
CID 10115841
CID 22667956
CID 22667956
CID 155391406
CID 155391406
CID 155391672
CID 155391672
CID 155391693
CID 155391693
CID 155391700
CID 155391700
CID 155391735
CID 155391735
CID 12084396
CID 12084396
CID 12093949
CID 12093949
CID 22667942
CID 22667942
CID 22667990
CID 22667990
CID 164809124
CID 164809124

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine (CID 118916057) is 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine is O=S(=O)(N1CCC(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine?
The InChIKey is RSLIVYJRDCBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O2S/c29-22-6-1-19(2-7-22)26(20-3-8-23(30)9-4-20)21-5-10-25-24(15-21)27(36-17-35-25)34-16-18-11-13-37(14-12-18)40(38,39)28(31,32)33/h1-10,15,17-18,26H,11-14,16H2,(H,34,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine has a molecular weight of 609.50 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 118916057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).