4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C16H15F4N5O2 — CID 122624201

IUPAC4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(Nc3ccc(F)cc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H15F4N5O2/c17-10-1-3-11(4-2-10)21-13-9-12(16(18,19)20)22-14(23-13)24-5-7-25(8-6-24)15(26)27/h1-4,9H,5-8H2,(H,26,27)(H,21,22,23)
InChIKeyBEMRLYKSWMSJJR-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.18
Rot. Bonds3

About 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 122624201) has the molecular formula C16H15F4N5O2 and a molecular weight of 385.32 g/mol. Its IUPAC name is 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID122624201
Molecular FormulaC16H15F4N5O2
Molecular Weight385.32 g/mol
Exact Mass385.12
IUPAC Name4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(Nc3ccc(F)cc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H15F4N5O2/c17-10-1-3-11(4-2-10)21-13-9-12(16(18,19)20)22-14(23-13)24-5-7-25(8-6-24)15(26)27/h1-4,9H,5-8H2,(H,26,27)(H,21,22,23)
InChIKeyBEMRLYKSWMSJJR-UHFFFAOYSA-N
XLogP3.18
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 122632232
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936647
3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 156549972
tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632279
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 121031770
6-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112914072
4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 145171413
4-(4-anilino-6-methylpyrimidin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 22585325
N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504
methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate
CID 122624117

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 122624201) is 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(Nc3ccc(F)cc3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is BEMRLYKSWMSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5O2/c17-10-1-3-11(4-2-10)21-13-9-12(16(18,19)20)22-14(23-13)24-5-7-25(8-6-24)15(26)27/h1-4,9H,5-8H2,(H,26,27)(H,21,22,23).
What are the key properties of 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 385.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122624201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).