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

C33H27Cl2F3N4 — CID 118916157

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H27Cl2F3N4/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)23-5-14-30-29(19-23)32(40-20-39-30)41-27-15-17-42(18-16-27)28-12-6-24(7-13-28)33(36,37)38/h1-14,19-20,27,31H,15-18H2,(H,39,40,41)
InChIKeyYZFINHKVWPWHRM-UHFFFAOYSA-N
MW607.51 g/mol
LogP9.22
Rot. Bonds6

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

6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine (PubChem CID 118916157) has the molecular formula C33H27Cl2F3N4 and a molecular weight of 607.51 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine
PubChem CID118916157
Molecular FormulaC33H27Cl2F3N4
Molecular Weight607.51 g/mol
Exact Mass606.16
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C33H27Cl2F3N4/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)23-5-14-30-29(19-23)32(40-20-39-30)41-27-15-17-42(18-16-27)28-12-6-24(7-13-28)33(36,37)38/h1-14,19-20,27,31H,15-18H2,(H,39,40,41)
InChIKeyYZFINHKVWPWHRM-UHFFFAOYSA-N
XLogP9.22
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine (CID 118916157) is 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine is FC(F)(F)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine?
The InChIKey is YZFINHKVWPWHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2F3N4/c34-25-8-1-21(2-9-25)31(22-3-10-26(35)11-4-22)23-5-14-30-29(19-23)32(40-20-39-30)41-27-15-17-42(18-16-27)28-12-6-24(7-13-28)33(36,37)38/h1-14,19-20,27,31H,15-18H2,(H,39,40,41).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine has a molecular weight of 607.51 g/mol, XLogP of 9.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).