trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C25H20Cl2F3NO5 — CID 11214877

IUPACtrans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C23H19Cl2NO3.C2HF3O2/c24-21-9-8-18(11-22(21)25)29-17-3-1-2-14(10-17)13-26-16-6-4-15(5-7-16)19-12-20(19)23(27)28;3-2(4,5)1(6)7/h1-11,19-20,26H,12-13H2,(H,27,28);(H,6,7)/t19-,20+;/m0./s1
InChIKeyOXLKTDUVGJVEBB-CMXBXVFLSA-N
MW542.34 g/mol
LogP7.22
Rot. Bonds7

About trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11214877) has the molecular formula C25H20Cl2F3NO5 and a molecular weight of 542.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11214877
Molecular FormulaC25H20Cl2F3NO5
Molecular Weight542.34 g/mol
Exact Mass541.07
IUPAC Nametrans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C23H19Cl2NO3.C2HF3O2/c24-21-9-8-18(11-22(21)25)29-17-3-1-2-14(10-17)13-26-16-6-4-15(5-7-16)19-12-20(19)23(27)28;3-2(4,5)1(6)7/h1-11,19-20,26H,12-13H2,(H,27,28);(H,6,7)/t19-,20+;/m0./s1
InChIKeyOXLKTDUVGJVEBB-CMXBXVFLSA-N
XLogP7.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.34
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11214877) is trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OXLKTDUVGJVEBB-CMXBXVFLSA-N. The full InChI is InChI=1S/C23H19Cl2NO3.C2HF3O2/c24-21-9-8-18(11-22(21)25)29-17-3-1-2-14(10-17)13-26-16-6-4-15(5-7-16)19-12-20(19)23(27)28;3-2(4,5)1(6)7/h1-11,19-20,26H,12-13H2,(H,27,28);(H,6,7)/t19-,20+;/m0./s1.
What are the key properties of trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 542.34 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[[3-(3,4-dichlorophenoxy)phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11214877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).