2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C21H18F3N3O2 — CID 118307606

IUPAC2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCCCc1c(C(=O)O)cccc1-c1cccc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H18F3N3O2/c1-2-5-16-15(8-4-9-17(16)19(28)29)13-6-3-7-14(12-13)26-20-25-11-10-18(27-20)21(22,23)24/h3-4,6-12H,2,5H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyCTLOBKKFYKEHKH-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.56
Rot. Bonds6

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

2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307606) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307606
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCCCc1c(C(=O)O)cccc1-c1cccc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H18F3N3O2/c1-2-5-16-15(8-4-9-17(16)19(28)29)13-6-3-7-14(12-13)26-20-25-11-10-18(27-20)21(22,23)24/h3-4,6-12H,2,5H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyCTLOBKKFYKEHKH-UHFFFAOYSA-N
XLogP5.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307606) is 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is CCCc1c(C(=O)O)cccc1-c1cccc(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is CTLOBKKFYKEHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-2-5-16-15(8-4-9-17(16)19(28)29)13-6-3-7-14(12-13)26-20-25-11-10-18(27-20)21(22,23)24/h3-4,6-12H,2,5H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 401.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).