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

C21H18F3N3O2 — CID 118307568

IUPAC2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCCc1c(C(=O)O)cccc1-c1cc(C)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H18F3N3O2/c1-3-15-16(5-4-6-17(15)19(28)29)13-9-12(2)10-14(11-13)26-20-25-8-7-18(27-20)21(22,23)24/h4-11H,3H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyMVLTYELRKMSLRM-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.48
Rot. Bonds5

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

2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307568) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307568
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCCc1c(C(=O)O)cccc1-c1cc(C)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H18F3N3O2/c1-3-15-16(5-4-6-17(15)19(28)29)13-9-12(2)10-14(11-13)26-20-25-8-7-18(27-20)21(22,23)24/h4-11H,3H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyMVLTYELRKMSLRM-UHFFFAOYSA-N
XLogP5.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 55970
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CID 11717959
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CID 23647108
CID 23647108
CID 23647254
CID 23647254
CID 23647255
CID 23647255
CID 23647256
CID 23647256
CID 23647257
CID 23647257
CID 23647258
CID 23647258
CID 23647260
CID 23647260
CID 23647261
CID 23647261
CID 23647267
CID 23647267

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307568) is 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is CCc1c(C(=O)O)cccc1-c1cc(C)cc(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is MVLTYELRKMSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-3-15-16(5-4-6-17(15)19(28)29)13-9-12(2)10-14(11-13)26-20-25-8-7-18(27-20)21(22,23)24/h4-11H,3H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 401.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).