3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine

C32H37F3N6O — CID 69120777

IUPAC3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine
SMILESCC(C)(N)CCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C32H37F3N6O/c1-31(2,36)16-17-37-30-26-10-6-7-11-27(26)38-28(39-30)22-40-18-20-41(21-19-40)29(23-8-4-3-5-9-23)24-12-14-25(15-13-24)42-32(33,34)35/h3-15,29H,16-22,36H2,1-2H3,(H,37,38,39)
InChIKeyUHEVWHLZEJSIIT-UHFFFAOYSA-N
MW578.68 g/mol
LogP5.97
Rot. Bonds10

About 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine

3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine (PubChem CID 69120777) has the molecular formula C32H37F3N6O and a molecular weight of 578.68 g/mol. Its IUPAC name is 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine
PubChem CID69120777
Molecular FormulaC32H37F3N6O
Molecular Weight578.68 g/mol
Exact Mass578.30
IUPAC Name3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine
SMILESCC(C)(N)CCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C32H37F3N6O/c1-31(2,36)16-17-37-30-26-10-6-7-11-27(26)38-28(39-30)22-40-18-20-41(21-19-40)29(23-8-4-3-5-9-23)24-12-14-25(15-13-24)42-32(33,34)35/h3-15,29H,16-22,36H2,1-2H3,(H,37,38,39)
InChIKeyUHEVWHLZEJSIIT-UHFFFAOYSA-N
XLogP5.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine (CID 69120777) is 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine is CC(C)(N)CCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.
What is the InChIKey of 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine?
The InChIKey is UHEVWHLZEJSIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O/c1-31(2,36)16-17-37-30-26-10-6-7-11-27(26)38-28(39-30)22-40-18-20-41(21-19-40)29(23-8-4-3-5-9-23)24-12-14-25(15-13-24)42-32(33,34)35/h3-15,29H,16-22,36H2,1-2H3,(H,37,38,39).
What are the key properties of 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine?
3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine has a molecular weight of 578.68 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine is sourced from PubChem (CID 69120777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).