4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide

C33H27Cl2F3N4O2 — CID 118916149

IUPAC4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide
SMILESNC(=O)CCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C33H27Cl2F3N4O2/c34-25-12-5-21(6-13-25)30(22-7-14-26(35)15-8-22)23-9-16-28-27(18-23)31(42-32(41-28)44-17-1-2-29(39)43)40-19-20-3-10-24(11-4-20)33(36,37)38/h3-16,18,30H,1-2,17,19H2,(H2,39,43)(H,40,41,42)
InChIKeyXKJHJRQCCGZLRF-UHFFFAOYSA-N
MW639.51 g/mol
LogP8.39
Rot. Bonds11

About 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide

4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide (PubChem CID 118916149) has the molecular formula C33H27Cl2F3N4O2 and a molecular weight of 639.51 g/mol. Its IUPAC name is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide.

Molecular Properties

Compound Name4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide
PubChem CID118916149
Molecular FormulaC33H27Cl2F3N4O2
Molecular Weight639.51 g/mol
Exact Mass638.15
IUPAC Name4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide
SMILESNC(=O)CCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C33H27Cl2F3N4O2/c34-25-12-5-21(6-13-25)30(22-7-14-26(35)15-8-22)23-9-16-28-27(18-23)31(42-32(41-28)44-17-1-2-29(39)43)40-19-20-3-10-24(11-4-20)33(36,37)38/h3-16,18,30H,1-2,17,19H2,(H2,39,43)(H,40,41,42)
InChIKeyXKJHJRQCCGZLRF-UHFFFAOYSA-N
XLogP8.39
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.51
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide?
The IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide (CID 118916149) is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide.
What is the SMILES notation for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide?
The canonical SMILES for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide is NC(=O)CCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide?
The InChIKey is XKJHJRQCCGZLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2F3N4O2/c34-25-12-5-21(6-13-25)30(22-7-14-26(35)15-8-22)23-9-16-28-27(18-23)31(42-32(41-28)44-17-1-2-29(39)43)40-19-20-3-10-24(11-4-20)33(36,37)38/h3-16,18,30H,1-2,17,19H2,(H2,39,43)(H,40,41,42).
What are the key properties of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide?
4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide has a molecular weight of 639.51 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutanamide is sourced from PubChem (CID 118916149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).