N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide

C24H27F3N6O3 — CID 118977362

IUPACN-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide
SMILESCOc1cc2nc(Nc3ccc(N)c(C(F)(F)F)c3)nc(N3CCCC(NC(C)=O)C3)c2cc1OC
InChIInChI=1S/C24H27F3N6O3/c1-13(34)29-15-5-4-8-33(12-15)22-16-10-20(35-2)21(36-3)11-19(16)31-23(32-22)30-14-6-7-18(28)17(9-14)24(25,26)27/h6-7,9-11,15H,4-5,8,12,28H2,1-3H3,(H,29,34)(H,30,31,32)
InChIKeyCNVQDSGCILXNQJ-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.10
Rot. Bonds6

About N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide

N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide (PubChem CID 118977362) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide
PubChem CID118977362
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC NameN-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide
SMILESCOc1cc2nc(Nc3ccc(N)c(C(F)(F)F)c3)nc(N3CCCC(NC(C)=O)C3)c2cc1OC
InChIInChI=1S/C24H27F3N6O3/c1-13(34)29-15-5-4-8-33(12-15)22-16-10-20(35-2)21(36-3)11-19(16)31-23(32-22)30-14-6-7-18(28)17(9-14)24(25,26)27/h6-7,9-11,15H,4-5,8,12,28H2,1-3H3,(H,29,34)(H,30,31,32)
InChIKeyCNVQDSGCILXNQJ-UHFFFAOYSA-N
XLogP4.10
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide (CID 118977362) is N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide is COc1cc2nc(Nc3ccc(N)c(C(F)(F)F)c3)nc(N3CCCC(NC(C)=O)C3)c2cc1OC.
What is the InChIKey of N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide?
The InChIKey is CNVQDSGCILXNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-13(34)29-15-5-4-8-33(12-15)22-16-10-20(35-2)21(36-3)11-19(16)31-23(32-22)30-14-6-7-18(28)17(9-14)24(25,26)27/h6-7,9-11,15H,4-5,8,12,28H2,1-3H3,(H,29,34)(H,30,31,32).
What are the key properties of N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide?
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide has a molecular weight of 504.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 118977362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).