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

C27H22Cl3F3N4O2S — CID 118916087

IUPAC6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2nc(Cl)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H22Cl3F3N4O2S/c28-19-6-1-16(2-7-19)24(17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)25(36-26(30)35-23)34-21-11-13-37(14-12-21)40(38,39)27(31,32)33/h1-10,15,21,24H,11-14H2,(H,34,35,36)
InChIKeyBKAHNXSOCAHFMX-UHFFFAOYSA-N
MW629.92 g/mol
LogP7.50
Rot. Bonds6

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

6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 118916087) has the molecular formula C27H22Cl3F3N4O2S and a molecular weight of 629.92 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
PubChem CID118916087
Molecular FormulaC27H22Cl3F3N4O2S
Molecular Weight629.92 g/mol
Exact Mass628.05
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2nc(Cl)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H22Cl3F3N4O2S/c28-19-6-1-16(2-7-19)24(17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)25(36-26(30)35-23)34-21-11-13-37(14-12-21)40(38,39)27(31,32)33/h1-10,15,21,24H,11-14H2,(H,34,35,36)
InChIKeyBKAHNXSOCAHFMX-UHFFFAOYSA-N
XLogP7.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.92
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (CID 118916087) is 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is O=S(=O)(N1CCC(Nc2nc(Cl)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is BKAHNXSOCAHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3F3N4O2S/c28-19-6-1-16(2-7-19)24(17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)25(36-26(30)35-23)34-21-11-13-37(14-12-21)40(38,39)27(31,32)33/h1-10,15,21,24H,11-14H2,(H,34,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 629.92 g/mol, XLogP of 7.50, 6 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]-2-chloro-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).