N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C41H42ClF3N8 — CID 68726391

IUPACN-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESClc1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1.FC(F)(F)c1ccccc1CNc1nc(N2CCCCC2)nc2ccccc12
InChIInChI=1S/C21H21F3N4.C20H21ClN4/c22-21(23,24)17-10-4-2-8-15(17)14-25-19-16-9-3-5-11-18(16)26-20(27-19)28-12-6-1-7-13-28;21-16-8-6-7-15(13-16)14-22-19-17-9-2-3-10-18(17)23-20(24-19)25-11-4-1-5-12-25/h2-5,8-11H,1,6-7,12-14H2,(H,25,26,27);2-3,6-10,13H,1,4-5,11-12,14H2,(H,22,23,24)
InChIKeyBMOXCJJGTIJLBO-UHFFFAOYSA-N
MW739.29 g/mol
LogP10.14
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 68726391) has the molecular formula C41H42ClF3N8 and a molecular weight of 739.29 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID68726391
Molecular FormulaC41H42ClF3N8
Molecular Weight739.29 g/mol
Exact Mass738.32
IUPAC NameN-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESClc1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1.FC(F)(F)c1ccccc1CNc1nc(N2CCCCC2)nc2ccccc12
InChIInChI=1S/C21H21F3N4.C20H21ClN4/c22-21(23,24)17-10-4-2-8-15(17)14-25-19-16-9-3-5-11-18(16)26-20(27-19)28-12-6-1-7-13-28;21-16-8-6-7-15(13-16)14-22-19-17-9-2-3-10-18(17)23-20(24-19)25-11-4-1-5-12-25/h2-5,8-11H,1,6-7,12-14H2,(H,25,26,27);2-3,6-10,13H,1,4-5,11-12,14H2,(H,22,23,24)
InChIKeyBMOXCJJGTIJLBO-UHFFFAOYSA-N
XLogP10.14
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.29
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 68726391) is N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is Clc1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1.FC(F)(F)c1ccccc1CNc1nc(N2CCCCC2)nc2ccccc12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is BMOXCJJGTIJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4.C20H21ClN4/c22-21(23,24)17-10-4-2-8-15(17)14-25-19-16-9-3-5-11-18(16)26-20(27-19)28-12-6-1-7-13-28;21-16-8-6-7-15(13-16)14-22-19-17-9-2-3-10-18(17)23-20(24-19)25-11-4-1-5-12-25/h2-5,8-11H,1,6-7,12-14H2,(H,25,26,27);2-3,6-10,13H,1,4-5,11-12,14H2,(H,22,23,24).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 739.29 g/mol, XLogP of 10.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 68726391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).