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

C30H27Cl2F3N4O2S — CID 118916097

IUPAC6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2nc(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C30H27Cl2F3N4O2S/c31-22-8-3-18(4-9-22)27(19-5-10-23(32)11-6-19)21-7-12-26-25(17-21)29(38-28(37-26)20-1-2-20)36-24-13-15-39(16-14-24)42(40,41)30(33,34)35/h3-12,17,20,24,27H,1-2,13-16H2,(H,36,37,38)
InChIKeyYRRINWJHRRTFIM-UHFFFAOYSA-N
MW635.54 g/mol
LogP7.72
Rot. Bonds7

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

6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 118916097) has the molecular formula C30H27Cl2F3N4O2S and a molecular weight of 635.54 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
PubChem CID118916097
Molecular FormulaC30H27Cl2F3N4O2S
Molecular Weight635.54 g/mol
Exact Mass634.12
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2nc(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C30H27Cl2F3N4O2S/c31-22-8-3-18(4-9-22)27(19-5-10-23(32)11-6-19)21-7-12-26-25(17-21)29(38-28(37-26)20-1-2-20)36-24-13-15-39(16-14-24)42(40,41)30(33,34)35/h3-12,17,20,24,27H,1-2,13-16H2,(H,36,37,38)
InChIKeyYRRINWJHRRTFIM-UHFFFAOYSA-N
XLogP7.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 57.72
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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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (CID 118916097) is 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is O=S(=O)(N1CCC(Nc2nc(C3CC3)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-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is YRRINWJHRRTFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F3N4O2S/c31-22-8-3-18(4-9-22)27(19-5-10-23(32)11-6-19)21-7-12-26-25(17-21)29(38-28(37-26)20-1-2-20)36-24-13-15-39(16-14-24)42(40,41)30(33,34)35/h3-12,17,20,24,27H,1-2,13-16H2,(H,36,37,38).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 635.54 g/mol, XLogP of 7.72, 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]-2-cyclopropyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).