6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine

C27H26Cl2F3N5O2S — CID 118916175

IUPAC6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine
SMILESNC1=Nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(N)N1C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H26Cl2F3N5O2S/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(33)37(26(34)35-23)21-11-13-36(14-12-21)40(38,39)27(30,31)32/h1-10,15,21,24-25H,11-14,33H2,(H2,34,35)
InChIKeyNJHDRSRXVKNMQY-UHFFFAOYSA-N
MW612.51 g/mol
LogP5.71
Rot. Bonds5

About 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine

6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine (PubChem CID 118916175) has the molecular formula C27H26Cl2F3N5O2S and a molecular weight of 612.51 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine
PubChem CID118916175
Molecular FormulaC27H26Cl2F3N5O2S
Molecular Weight612.51 g/mol
Exact Mass611.11
IUPAC Name6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine
SMILESNC1=Nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(N)N1C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H26Cl2F3N5O2S/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(33)37(26(34)35-23)21-11-13-36(14-12-21)40(38,39)27(30,31)32/h1-10,15,21,24-25H,11-14,33H2,(H2,34,35)
InChIKeyNJHDRSRXVKNMQY-UHFFFAOYSA-N
XLogP5.71
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine 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]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine (CID 118916175) is 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine is NC1=Nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(N)N1C1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine?
The InChIKey is NJHDRSRXVKNMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N5O2S/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(33)37(26(34)35-23)21-11-13-36(14-12-21)40(38,39)27(30,31)32/h1-10,15,21,24-25H,11-14,33H2,(H2,34,35).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine?
6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine has a molecular weight of 612.51 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine is sourced from PubChem (CID 118916175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).