2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

C34H26Cl2F6N4O5 — CID 23401213

IUPAC2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H25Cl2F3N4O3.C2HF3O2/c1-20(40(18-22-5-4-14-38-17-22)29(42)16-21-8-13-26(33)27(34)15-21)30-39-28-7-3-2-6-25(28)31(43)41(30)23-9-11-24(12-10-23)44-19-32(35,36)37;3-2(4,5)1(6)7/h2-15,17,20H,16,18-19H2,1H3;(H,6,7)/t20-;/m1./s1
InChIKeyHBIVCJXFABVTDN-VEIFNGETSA-N
MW755.50 g/mol
LogP7.99
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 23401213) has the molecular formula C34H26Cl2F6N4O5 and a molecular weight of 755.50 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID23401213
Molecular FormulaC34H26Cl2F6N4O5
Molecular Weight755.50 g/mol
Exact Mass754.12
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H25Cl2F3N4O3.C2HF3O2/c1-20(40(18-22-5-4-14-38-17-22)29(42)16-21-8-13-26(33)27(34)15-21)30-39-28-7-3-2-6-25(28)31(43)41(30)23-9-11-24(12-10-23)44-19-32(35,36)37;3-2(4,5)1(6)7/h2-15,17,20H,16,18-19H2,1H3;(H,6,7)/t20-;/m1./s1
InChIKeyHBIVCJXFABVTDN-VEIFNGETSA-N
XLogP7.99
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.50
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 46883290
N-[(1R)-3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 58601611
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 24957182
N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11664481
N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 23519945
N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 153260652
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 58601617
1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-fluorophenyl)methyl-methylamino]propyl]acetamide
CID 11585727
N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59058780
N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
CID 16755723
2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[methyl(methylsulfonyl)amino]propyl]acetamide
CID 58601646

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 23401213) is 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBIVCJXFABVTDN-VEIFNGETSA-N. The full InChI is InChI=1S/C32H25Cl2F3N4O3.C2HF3O2/c1-20(40(18-22-5-4-14-38-17-22)29(42)16-21-8-13-26(33)27(34)15-21)30-39-28-7-3-2-6-25(28)31(43)41(30)23-9-11-24(12-10-23)44-19-32(35,36)37;3-2(4,5)1(6)7/h2-15,17,20H,16,18-19H2,1H3;(H,6,7)/t20-;/m1./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 755.50 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23401213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).