2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid

C28H21ClF4N2O2 — CID 66934426

IUPAC2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H21ClF4N2O2/c29-22-10-11-25(34-17-22)27(15-18-6-2-1-3-7-18,20-12-21(28(31,32)33)14-23(30)13-20)35-16-19-8-4-5-9-24(19)26(36)37/h1-14,17,35H,15-16H2,(H,36,37)
InChIKeyVKKQBWASXFIEMB-UHFFFAOYSA-N
MW528.93 g/mol
LogP6.87
Rot. Bonds8

About 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid

2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid (PubChem CID 66934426) has the molecular formula C28H21ClF4N2O2 and a molecular weight of 528.93 g/mol. Its IUPAC name is 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid
PubChem CID66934426
Molecular FormulaC28H21ClF4N2O2
Molecular Weight528.93 g/mol
Exact Mass528.12
IUPAC Name2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H21ClF4N2O2/c29-22-10-11-25(34-17-22)27(15-18-6-2-1-3-7-18,20-12-21(28(31,32)33)14-23(30)13-20)35-16-19-8-4-5-9-24(19)26(36)37/h1-14,17,35H,15-16H2,(H,36,37)
InChIKeyVKKQBWASXFIEMB-UHFFFAOYSA-N
XLogP6.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid (CID 66934426) is 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid is O=C(O)c1ccccc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid?
The InChIKey is VKKQBWASXFIEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N2O2/c29-22-10-11-25(34-17-22)27(15-18-6-2-1-3-7-18,20-12-21(28(31,32)33)14-23(30)13-20)35-16-19-8-4-5-9-24(19)26(36)37/h1-14,17,35H,15-16H2,(H,36,37).
What are the key properties of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid?
2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid has a molecular weight of 528.93 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 66934426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).