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

C29H28F3N5O2 — CID 58829613

IUPAC3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H28F3N5O2/c1-17-3-4-19(14-23(17)18-5-7-25-20(13-18)16-34-28(33)36-25)27(38)35-21-6-8-26(24(15-21)29(30,31)32)39-22-9-11-37(2)12-10-22/h3-8,13-16,22H,9-12H2,1-2H3,(H,35,38)(H2,33,34,36)
InChIKeyRTJIGFUMMJUEIE-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.93
Rot. Bonds5

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

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829613) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
PubChem CID58829613
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H28F3N5O2/c1-17-3-4-19(14-23(17)18-5-7-25-20(13-18)16-34-28(33)36-25)27(38)35-21-6-8-26(24(15-21)29(30,31)32)39-22-9-11-37(2)12-10-22/h3-8,13-16,22H,9-12H2,1-2H3,(H,35,38)(H2,33,34,36)
InChIKeyRTJIGFUMMJUEIE-UHFFFAOYSA-N
XLogP5.93
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide (CID 58829613) is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RTJIGFUMMJUEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-17-3-4-19(14-23(17)18-5-7-25-20(13-18)16-34-28(33)36-25)27(38)35-21-6-8-26(24(15-21)29(30,31)32)39-22-9-11-37(2)12-10-22/h3-8,13-16,22H,9-12H2,1-2H3,(H,35,38)(H2,33,34,36).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 535.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).