2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide

C46H44Cl2F6N10O6 — CID 87952961

IUPAC2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide
SMILESCN(C)C1CCN(c2ncc3cc(NC(=O)COc4ccc(OC(F)(F)F)cc4Cl)ccc3n2)CC1.O=C(COc1ccc(OC(F)(F)F)cc1Cl)Nc1ccc2nc(N3CC4CC3CN4)ncc2c1
InChIInChI=1S/C24H25ClF3N5O3.C22H19ClF3N5O3/c1-32(2)17-7-9-33(10-8-17)23-29-13-15-11-16(3-5-20(15)31-23)30-22(34)14-35-21-6-4-18(12-19(21)25)36-24(26,27)28;23-17-7-16(34-22(24,25)26)2-4-19(17)33-11-20(32)29-13-1-3-18-12(5-13)8-28-21(30-18)31-10-14-6-15(31)9-27-14/h3-6,11-13,17H,7-10,14H2,1-2H3,(H,30,34);1-5,7-8,14-15,27H,6,9-11H2,(H,29,32)
InChIKeySXFVHNADFITPKT-UHFFFAOYSA-N
MW1017.82 g/mol
LogP8.48
Rot. Bonds13

About 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide

2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide (PubChem CID 87952961) has the molecular formula C46H44Cl2F6N10O6 and a molecular weight of 1017.82 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide
PubChem CID87952961
Molecular FormulaC46H44Cl2F6N10O6
Molecular Weight1017.82 g/mol
Exact Mass1016.27
IUPAC Name2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide
SMILESCN(C)C1CCN(c2ncc3cc(NC(=O)COc4ccc(OC(F)(F)F)cc4Cl)ccc3n2)CC1.O=C(COc1ccc(OC(F)(F)F)cc1Cl)Nc1ccc2nc(N3CC4CC3CN4)ncc2c1
InChIInChI=1S/C24H25ClF3N5O3.C22H19ClF3N5O3/c1-32(2)17-7-9-33(10-8-17)23-29-13-15-11-16(3-5-20(15)31-23)30-22(34)14-35-21-6-4-18(12-19(21)25)36-24(26,27)28;23-17-7-16(34-22(24,25)26)2-4-19(17)33-11-20(32)29-13-1-3-18-12(5-13)8-28-21(30-18)31-10-14-6-15(31)9-27-14/h3-6,11-13,17H,7-10,14H2,1-2H3,(H,30,34);1-5,7-8,14-15,27H,6,9-11H2,(H,29,32)
InChIKeySXFVHNADFITPKT-UHFFFAOYSA-N
XLogP8.48
TPSA168.43 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.82
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide (CID 87952961) is 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide is CN(C)C1CCN(c2ncc3cc(NC(=O)COc4ccc(OC(F)(F)F)cc4Cl)ccc3n2)CC1.O=C(COc1ccc(OC(F)(F)F)cc1Cl)Nc1ccc2nc(N3CC4CC3CN4)ncc2c1.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
The InChIKey is SXFVHNADFITPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O3.C22H19ClF3N5O3/c1-32(2)17-7-9-33(10-8-17)23-29-13-15-11-16(3-5-20(15)31-23)30-22(34)14-35-21-6-4-18(12-19(21)25)36-24(26,27)28;23-17-7-16(34-22(24,25)26)2-4-19(17)33-11-20(32)29-13-1-3-18-12(5-13)8-28-21(30-18)31-10-14-6-15(31)9-27-14/h3-6,11-13,17H,7-10,14H2,1-2H3,(H,30,34);1-5,7-8,14-15,27H,6,9-11H2,(H,29,32).
What are the key properties of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide has a molecular weight of 1017.82 g/mol, XLogP of 8.48, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]acetamide;2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide is sourced from PubChem (CID 87952961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).