2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid

C28H26F3N5O2 — CID 87649507

IUPAC2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1N(CC(NCc1ccccn1)NCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)20-8-7-11-23(16-20)36(25-13-2-1-12-24(25)27(37)38)19-26(34-17-21-9-3-5-14-32-21)35-18-22-10-4-6-15-33-22/h1-16,26,34-35H,17-19H2,(H,37,38)
InChIKeyICHUKGZUTGTUKX-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.24
Rot. Bonds11

About 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid

2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 87649507) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid
PubChem CID87649507
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1N(CC(NCc1ccccn1)NCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)20-8-7-11-23(16-20)36(25-13-2-1-12-24(25)27(37)38)19-26(34-17-21-9-3-5-14-32-21)35-18-22-10-4-6-15-33-22/h1-16,26,34-35H,17-19H2,(H,37,38)
InChIKeyICHUKGZUTGTUKX-UHFFFAOYSA-N
XLogP5.24
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid (CID 87649507) is 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1ccccc1N(CC(NCc1ccccn1)NCc1ccccn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is ICHUKGZUTGTUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c29-28(30,31)20-8-7-11-23(16-20)36(25-13-2-1-12-24(25)27(37)38)19-26(34-17-21-9-3-5-14-32-21)35-18-22-10-4-6-15-33-22/h1-16,26,34-35H,17-19H2,(H,37,38).
What are the key properties of 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid?
2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 521.54 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 87649507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).