N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

C30H30F3N5O2 — CID 58829421

IUPACN-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
InChIInChI=1S/C30H30F3N5O2/c1-18-4-7-22(16-24(18)19-5-8-26-20(14-19)17-35-29(34-2)37-26)36-28(39)25-15-21(30(31,32)33)6-9-27(25)40-23-10-12-38(3)13-11-23/h4-9,14-17,23H,10-13H2,1-3H3,(H,36,39)(H,34,35,37)
InChIKeyFBIARYWVNVADFI-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.39
Rot. Bonds6

About N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 58829421) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
PubChem CID58829421
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC NameN-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
InChIInChI=1S/C30H30F3N5O2/c1-18-4-7-22(16-24(18)19-5-8-26-20(14-19)17-35-29(34-2)37-26)36-28(39)25-15-21(30(31,32)33)6-9-27(25)40-23-10-12-38(3)13-11-23/h4-9,14-17,23H,10-13H2,1-3H3,(H,36,39)(H,34,35,37)
InChIKeyFBIARYWVNVADFI-UHFFFAOYSA-N
XLogP6.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 58829421) is N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is CNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1.
What is the InChIKey of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is FBIARYWVNVADFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-18-4-7-22(16-24(18)19-5-8-26-20(14-19)17-35-29(34-2)37-26)36-28(39)25-15-21(30(31,32)33)6-9-27(25)40-23-10-12-38(3)13-11-23/h4-9,14-17,23H,10-13H2,1-3H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 549.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).