2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid

C22H20Cl2F6N2O3 — CID 23567376

IUPAC2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid
SMILESCN(CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1)CC(=O)O
InChIInChI=1S/C22H20Cl2F6N2O3/c1-32(11-19(33)34)5-4-13(12-2-3-17(23)18(24)8-12)10-31-20(35)14-6-15(21(25,26)27)9-16(7-14)22(28,29)30/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,31,35)(H,33,34)
InChIKeyGSEIAPHIQUGEAB-UHFFFAOYSA-N
MW545.31 g/mol
LogP5.95
Rot. Bonds9

About 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid

2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid (PubChem CID 23567376) has the molecular formula C22H20Cl2F6N2O3 and a molecular weight of 545.31 g/mol. Its IUPAC name is 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid
PubChem CID23567376
Molecular FormulaC22H20Cl2F6N2O3
Molecular Weight545.31 g/mol
Exact Mass544.08
IUPAC Name2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid
SMILESCN(CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1)CC(=O)O
InChIInChI=1S/C22H20Cl2F6N2O3/c1-32(11-19(33)34)5-4-13(12-2-3-17(23)18(24)8-12)10-31-20(35)14-6-15(21(25,26)27)9-16(7-14)22(28,29)30/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,31,35)(H,33,34)
InChIKeyGSEIAPHIQUGEAB-UHFFFAOYSA-N
XLogP5.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.31
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid (CID 23567376) is 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid is CN(CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1)CC(=O)O.
What is the InChIKey of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid?
The InChIKey is GSEIAPHIQUGEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F6N2O3/c1-32(11-19(33)34)5-4-13(12-2-3-17(23)18(24)8-12)10-31-20(35)14-6-15(21(25,26)27)9-16(7-14)22(28,29)30/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid?
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid has a molecular weight of 545.31 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid is sourced from PubChem (CID 23567376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).