3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide

C27H23ClF3N5O2 — CID 139541514

IUPAC3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCNCC4)ccc3Cl)ccc2n1
InChIInChI=1S/C27H23ClF3N5O2/c28-21-4-1-16(12-20(21)15-2-5-22-17(11-15)14-34-26(32)36-22)25(37)35-23-13-18(27(29,30)31)3-6-24(23)38-19-7-9-33-10-8-19/h1-6,11-14,19,33H,7-10H2,(H,35,37)(H2,32,34,36)
InChIKeyWATRWTGGPVCMHB-UHFFFAOYSA-N
MW541.96 g/mol
LogP5.93
Rot. Bonds5

About 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide

3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 139541514) has the molecular formula C27H23ClF3N5O2 and a molecular weight of 541.96 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID139541514
Molecular FormulaC27H23ClF3N5O2
Molecular Weight541.96 g/mol
Exact Mass541.15
IUPAC Name3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCNCC4)ccc3Cl)ccc2n1
InChIInChI=1S/C27H23ClF3N5O2/c28-21-4-1-16(12-20(21)15-2-5-22-17(11-15)14-34-26(32)36-22)25(37)35-23-13-18(27(29,30)31)3-6-24(23)38-19-7-9-33-10-8-19/h1-6,11-14,19,33H,7-10H2,(H,35,37)(H2,32,34,36)
InChIKeyWATRWTGGPVCMHB-UHFFFAOYSA-N
XLogP5.93
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.96
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 139541514) is 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is Nc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCNCC4)ccc3Cl)ccc2n1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WATRWTGGPVCMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O2/c28-21-4-1-16(12-20(21)15-2-5-22-17(11-15)14-34-26(32)36-22)25(37)35-23-13-18(27(29,30)31)3-6-24(23)38-19-7-9-33-10-8-19/h1-6,11-14,19,33H,7-10H2,(H,35,37)(H2,32,34,36).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?
3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 541.96 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139541514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).