2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid

C26H19F6N3O2 — CID 87908702

IUPAC2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid
SMILESO=C(O)CNC(c1ccc(-c2ccccc2)cc1)(c1cn[nH]c1)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C26H19F6N3O2/c27-25(28,29)21-8-4-7-20(23(21)26(30,31)32)24(33-15-22(36)37,19-13-34-35-14-19)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-14,33H,15H2,(H,34,35)(H,36,37)
InChIKeySOARTHUAXWTLJO-UHFFFAOYSA-N
MW519.45 g/mol
LogP6.08
Rot. Bonds7

About 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid

2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid (PubChem CID 87908702) has the molecular formula C26H19F6N3O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid
PubChem CID87908702
Molecular FormulaC26H19F6N3O2
Molecular Weight519.45 g/mol
Exact Mass519.14
IUPAC Name2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid
SMILESO=C(O)CNC(c1ccc(-c2ccccc2)cc1)(c1cn[nH]c1)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C26H19F6N3O2/c27-25(28,29)21-8-4-7-20(23(21)26(30,31)32)24(33-15-22(36)37,19-13-34-35-14-19)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-14,33H,15H2,(H,34,35)(H,36,37)
InChIKeySOARTHUAXWTLJO-UHFFFAOYSA-N
XLogP6.08
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid (CID 87908702) is 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid is O=C(O)CNC(c1ccc(-c2ccccc2)cc1)(c1cn[nH]c1)c1cccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid?
The InChIKey is SOARTHUAXWTLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N3O2/c27-25(28,29)21-8-4-7-20(23(21)26(30,31)32)24(33-15-22(36)37,19-13-34-35-14-19)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-14,33H,15H2,(H,34,35)(H,36,37).
What are the key properties of 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid?
2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid has a molecular weight of 519.45 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 87908702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).