1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid

C21H19F3N6O3 — CID 162587447

IUPAC1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC(C(=O)O)CC2)nc1)c1nc(-c2ccccc2)[nH]c1C(F)(F)F
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)16-15(28-17(29-16)12-4-2-1-3-5-12)18(31)27-14-10-25-20(26-11-14)30-8-6-13(7-9-30)19(32)33/h1-5,10-11,13H,6-9H2,(H,27,31)(H,28,29)(H,32,33)
InChIKeyCGCAIXSGBSBTHD-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.44
Rot. Bonds5

About 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 162587447) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID162587447
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC(C(=O)O)CC2)nc1)c1nc(-c2ccccc2)[nH]c1C(F)(F)F
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)16-15(28-17(29-16)12-4-2-1-3-5-12)18(31)27-14-10-25-20(26-11-14)30-8-6-13(7-9-30)19(32)33/h1-5,10-11,13H,6-9H2,(H,27,31)(H,28,29)(H,32,33)
InChIKeyCGCAIXSGBSBTHD-UHFFFAOYSA-N
XLogP3.44
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 162587447) is 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid is O=C(Nc1cnc(N2CCC(C(=O)O)CC2)nc1)c1nc(-c2ccccc2)[nH]c1C(F)(F)F.
What is the InChIKey of 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CGCAIXSGBSBTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c22-21(23,24)16-15(28-17(29-16)12-4-2-1-3-5-12)18(31)27-14-10-25-20(26-11-14)30-8-6-13(7-9-30)19(32)33/h1-5,10-11,13H,6-9H2,(H,27,31)(H,28,29)(H,32,33).
What are the key properties of 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 460.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162587447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).