4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid

C22H18F3N5O2 — CID 71730104

IUPAC4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ncc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cn1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)16-7-8-17-18(10-16)30-20(29-17)14-5-3-13(4-6-14)15-11-27-21(28-12-15)26-9-1-2-19(31)32/h3-8,10-12H,1-2,9H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyRWBBMXSNBMPOII-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.98
Rot. Bonds7

About 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid

4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid (PubChem CID 71730104) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid
PubChem CID71730104
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ncc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cn1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)16-7-8-17-18(10-16)30-20(29-17)14-5-3-13(4-6-14)15-11-27-21(28-12-15)26-9-1-2-19(31)32/h3-8,10-12H,1-2,9H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyRWBBMXSNBMPOII-UHFFFAOYSA-N
XLogP4.98
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid (CID 71730104) is 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid is O=C(O)CCCNc1ncc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cn1.
What is the InChIKey of 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is RWBBMXSNBMPOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)16-7-8-17-18(10-16)30-20(29-17)14-5-3-13(4-6-14)15-11-27-21(28-12-15)26-9-1-2-19(31)32/h3-8,10-12H,1-2,9H2,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid?
4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 441.41 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 71730104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).