methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate

C23H15ClF6N2O3 — CID 86670721

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C23H15ClF6N2O3/c1-35-20(33)12-32(19-11-31-7-6-17(19)16-4-2-3-5-18(16)24)21(34)13-8-14(22(25,26)27)10-15(9-13)23(28,29)30/h2-11H,12H2,1H3
InChIKeyDGQGKJJATBYKCM-UHFFFAOYSA-N
MW516.83 g/mol
LogP6.26
Rot. Bonds5

About methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate (PubChem CID 86670721) has the molecular formula C23H15ClF6N2O3 and a molecular weight of 516.83 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
PubChem CID86670721
Molecular FormulaC23H15ClF6N2O3
Molecular Weight516.83 g/mol
Exact Mass516.07
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C23H15ClF6N2O3/c1-35-20(33)12-32(19-11-31-7-6-17(19)16-4-2-3-5-18(16)24)21(34)13-8-14(22(25,26)27)10-15(9-13)23(28,29)30/h2-11H,12H2,1H3
InChIKeyDGQGKJJATBYKCM-UHFFFAOYSA-N
XLogP6.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate
CID 86670785
methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
CID 70663184
N-[4-(3-chloro-2-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670733
N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670806
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 86670816
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate
CID 78878012
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463
[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 118002468
N-[4-(2-chlorophenyl)-3-pyridinyl]-N,2,2-trimethylpropanamide
CID 20691980
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 86670781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate (CID 86670721) is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate is COC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate?
The InChIKey is DGQGKJJATBYKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF6N2O3/c1-35-20(33)12-32(19-11-31-7-6-17(19)16-4-2-3-5-18(16)24)21(34)13-8-14(22(25,26)27)10-15(9-13)23(28,29)30/h2-11H,12H2,1H3.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate?
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate has a molecular weight of 516.83 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate is sourced from PubChem (CID 86670721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).