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

C25H24F3N3O3 — CID 73297064

IUPAC2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCCCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H24F3N3O3/c1-15-11-17(13-18(12-15)30-24-29-10-9-22(31-24)25(26,27)28)16-7-8-21(20(14-16)23(32)33)34-19-5-3-2-4-6-19/h7-14,19H,2-6H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyDSDIHAJJIHDNNC-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.62
Rot. Bonds6

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

2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73297064) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73297064
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCCCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H24F3N3O3/c1-15-11-17(13-18(12-15)30-24-29-10-9-22(31-24)25(26,27)28)16-7-8-21(20(14-16)23(32)33)34-19-5-3-2-4-6-19/h7-14,19H,2-6H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyDSDIHAJJIHDNNC-UHFFFAOYSA-N
XLogP6.62
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]ethoxy]-N-hydroxybenzamide
CID 134141659
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-[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-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73297064) is 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCCCC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is DSDIHAJJIHDNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-15-11-17(13-18(12-15)30-24-29-10-9-22(31-24)25(26,27)28)16-7-8-21(20(14-16)23(32)33)34-19-5-3-2-4-6-19/h7-14,19H,2-6H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 471.48 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73297064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).