2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C22H20F3N3O4 — CID 73297063

IUPAC2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCO)c(C(=O)O)c2)c1
InChIInChI=1S/C22H20F3N3O4/c1-13-9-15(14-3-4-18(32-8-2-7-29)17(12-14)20(30)31)11-16(10-13)27-21-26-6-5-19(28-21)22(23,24)25/h3-6,9-12,29H,2,7-8H2,1H3,(H,30,31)(H,26,27,28)
InChIKeyVEDRKDZDLLUMAL-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.67
Rot. Bonds8

About 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73297063) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73297063
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCO)c(C(=O)O)c2)c1
InChIInChI=1S/C22H20F3N3O4/c1-13-9-15(14-3-4-18(32-8-2-7-29)17(12-14)20(30)31)11-16(10-13)27-21-26-6-5-19(28-21)22(23,24)25/h3-6,9-12,29H,2,7-8H2,1H3,(H,30,31)(H,26,27,28)
InChIKeyVEDRKDZDLLUMAL-UHFFFAOYSA-N
XLogP4.67
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]prop-2-ynoxy]benzoic acid
CID 504030
2-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]propoxy]benzoic acid
CID 5271419
(E)-2-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenyl]-allyloxy}-benzoic acid
CID 11475250
5-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]pentanoic acid
CID 134131902
6-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]hexanoic acid
CID 134136955
7-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]heptanoic acid
CID 134139689
4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]benzoic acid
CID 134144836
8-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]octanoic acid
CID 134146726
4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethoxy]benzoic acid
CID 134152624
3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]benzoic acid
CID 134157542
4-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]butanoic acid
CID 134158025
4-[5-Fluoro-2-(2-methoxyanilino)pyrimidin-4-yl]-2-propan-2-ylbenzoic acid
CID 145961565

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73297063) is 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCO)c(C(=O)O)c2)c1.
What is the InChIKey of 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is VEDRKDZDLLUMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-13-9-15(14-3-4-18(32-8-2-7-29)17(12-14)20(30)31)11-16(10-13)27-21-26-6-5-19(28-21)22(23,24)25/h3-6,9-12,29H,2,7-8H2,1H3,(H,30,31)(H,26,27,28).
What are the key properties of 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 447.41 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73297063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).