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

C27H24Cl2F3N5O2S — CID 118916173

IUPAC6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine
SMILESNc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H24Cl2F3N5O2S/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(33)35-23)34-21-11-13-37(14-12-21)40(38,39)27(30,31)32/h1-10,15,21,24H,11-14H2,(H3,33,34,35,36)
InChIKeyPDHSWKNVJLCUNE-UHFFFAOYSA-N
MW610.49 g/mol
LogP6.42
Rot. Bonds6

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

6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine (PubChem CID 118916173) has the molecular formula C27H24Cl2F3N5O2S and a molecular weight of 610.49 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine
PubChem CID118916173
Molecular FormulaC27H24Cl2F3N5O2S
Molecular Weight610.49 g/mol
Exact Mass609.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine
SMILESNc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H24Cl2F3N5O2S/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(33)35-23)34-21-11-13-37(14-12-21)40(38,39)27(30,31)32/h1-10,15,21,24H,11-14H2,(H3,33,34,35,36)
InChIKeyPDHSWKNVJLCUNE-UHFFFAOYSA-N
XLogP6.42
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.49
LogP ≤ 56.42
H-Bond Donors ≤ 52
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]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine (CID 118916173) is 6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine is Nc1nc(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]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
The InChIKey is PDHSWKNVJLCUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N5O2S/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(33)35-23)34-21-11-13-37(14-12-21)40(38,39)27(30,31)32/h1-10,15,21,24H,11-14H2,(H3,33,34,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine has a molecular weight of 610.49 g/mol, XLogP of 6.42, 6 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]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 118916173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).