N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide

C26H29ClF3N5O3 — CID 24810599

About N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 24810599) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 24810599
• Molecular Formula: C26H29ClF3N5O3
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(CNc2ncnc3c(CCN4CCCCC4)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl
• InChI: InChI=1S/C26H29ClF3N5O3/c1-37-21-7-6-16(12-19(21)27)14-31-24-18-13-20(34-25(36)26(28,29)30)23(38-2)17(22(18)32-15-33-24)8-11-35-9-4-3-5-10-35/h6-7,12-13,15H,3-5,8-11,14H2,1-2H3,(H,34,36)(H,31,32,33)
• InChIKey: IBIOIBXTTFIPRP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide (CID 24810599) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide is COc1ccc(CNc2ncnc3c(CCN4CCCCC4)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl.

What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide?

The InChIKey is IBIOIBXTTFIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3/c1-37-21-7-6-16(12-19(21)27)14-31-24-18-13-20(34-25(36)26(28,29)30)23(38-2)17(22(18)32-15-33-24)8-11-35-9-4-3-5-10-35/h6-7,12-13,15H,3-5,8-11,14H2,1-2H3,(H,34,36)(H,31,32,33).

What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide?

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 552.00 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-(2-piperidin-1-ylethyl)quinazolin-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 24810599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).