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

C26H24F3NO5 — CID 159194956

IUPAC2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CC1c1ccc(NCc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C24H23NO3.C2HF3O2/c26-24(27)23-14-22(23)19-9-11-20(12-10-19)25-15-18-7-4-8-21(13-18)28-16-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-13,22-23,25H,14-16H2,(H,26,27);(H,6,7)
InChIKeyCRHUMJZYZUQTHV-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.70
Rot. Bonds8

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

2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159194956) has the molecular formula C26H24F3NO5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID159194956
Molecular FormulaC26H24F3NO5
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CC1c1ccc(NCc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C24H23NO3.C2HF3O2/c26-24(27)23-14-22(23)19-9-11-20(12-10-19)25-15-18-7-4-8-21(13-18)28-16-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-13,22-23,25H,14-16H2,(H,26,27);(H,6,7)
InChIKeyCRHUMJZYZUQTHV-UHFFFAOYSA-N
XLogP5.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159194956) is 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CC1c1ccc(NCc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CRHUMJZYZUQTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3.C2HF3O2/c26-24(27)23-14-22(23)19-9-11-20(12-10-19)25-15-18-7-4-8-21(13-18)28-16-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-13,22-23,25H,14-16H2,(H,26,27);(H,6,7).
What are the key properties of 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 487.47 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159194956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).