N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine

C44H48F4N8 — CID 68725000

IUPACN-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine
SMILESCC(C)(Cc1ccc(F)cc1)Nc1nc(N2CCCCC2)nc2ccccc12.FC(F)(F)c1ccc(CNc2nc(N3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C23H27FN4.C21H21F3N4/c1-23(2,16-17-10-12-18(24)13-11-17)27-21-19-8-4-5-9-20(19)25-22(26-21)28-14-6-3-7-15-28;22-21(23,24)16-10-8-15(9-11-16)14-25-20-26-18-7-3-2-6-17(18)19(27-20)28-12-4-1-5-13-28/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,25,26,27);2-3,6-11H,1,4-5,12-14H2,(H,25,26,27)
InChIKeyRXQLETCVDTXRPK-UHFFFAOYSA-N
MW764.92 g/mol
LogP10.44
Rot. Bonds9

About N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine

N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine (PubChem CID 68725000) has the molecular formula C44H48F4N8 and a molecular weight of 764.92 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine
PubChem CID68725000
Molecular FormulaC44H48F4N8
Molecular Weight764.92 g/mol
Exact Mass764.39
IUPAC NameN-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine
SMILESCC(C)(Cc1ccc(F)cc1)Nc1nc(N2CCCCC2)nc2ccccc12.FC(F)(F)c1ccc(CNc2nc(N3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C23H27FN4.C21H21F3N4/c1-23(2,16-17-10-12-18(24)13-11-17)27-21-19-8-4-5-9-20(19)25-22(26-21)28-14-6-3-7-15-28;22-21(23,24)16-10-8-15(9-11-16)14-25-20-26-18-7-3-2-6-17(18)19(27-20)28-12-4-1-5-13-28/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,25,26,27);2-3,6-11H,1,4-5,12-14H2,(H,25,26,27)
InChIKeyRXQLETCVDTXRPK-UHFFFAOYSA-N
XLogP10.44
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine (CID 68725000) is N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine is CC(C)(Cc1ccc(F)cc1)Nc1nc(N2CCCCC2)nc2ccccc12.FC(F)(F)c1ccc(CNc2nc(N3CCCCC3)c3ccccc3n2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
The InChIKey is RXQLETCVDTXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4.C21H21F3N4/c1-23(2,16-17-10-12-18(24)13-11-17)27-21-19-8-4-5-9-20(19)25-22(26-21)28-14-6-3-7-15-28;22-21(23,24)16-10-8-15(9-11-16)14-25-20-26-18-7-3-2-6-17(18)19(27-20)28-12-4-1-5-13-28/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,25,26,27);2-3,6-11H,1,4-5,12-14H2,(H,25,26,27).
What are the key properties of N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine has a molecular weight of 764.92 g/mol, XLogP of 10.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine is sourced from PubChem (CID 68725000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).