(2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate

C24H23F4N7O3 — CID 118377887

IUPAC(2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1nc(N)nc(C2CCN(C(=O)Oc3ccccc3F)CC2)c1C(=O)NCc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C24H23F4N7O3/c1-13-18(20(36)31-12-15-6-9-30-21(33-15)24(26,27)28)19(34-22(29)32-13)14-7-10-35(11-8-14)23(37)38-17-5-3-2-4-16(17)25/h2-6,9,14H,7-8,10-12H2,1H3,(H,31,36)(H2,29,32,34)
InChIKeyJLPKSOJQIQMNLP-UHFFFAOYSA-N
MW533.49 g/mol
LogP3.62
Rot. Bonds5

About (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate

(2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 118377887) has the molecular formula C24H23F4N7O3 and a molecular weight of 533.49 g/mol. Its IUPAC name is (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID118377887
Molecular FormulaC24H23F4N7O3
Molecular Weight533.49 g/mol
Exact Mass533.18
IUPAC Name(2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1nc(N)nc(C2CCN(C(=O)Oc3ccccc3F)CC2)c1C(=O)NCc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C24H23F4N7O3/c1-13-18(20(36)31-12-15-6-9-30-21(33-15)24(26,27)28)19(34-22(29)32-13)14-7-10-35(11-8-14)23(37)38-17-5-3-2-4-16(17)25/h2-6,9,14H,7-8,10-12H2,1H3,(H,31,36)(H2,29,32,34)
InChIKeyJLPKSOJQIQMNLP-UHFFFAOYSA-N
XLogP3.62
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-amino-6-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378373
2-amino-4-cyclopropyl-N-ethyl-6-methylpyrimidine-5-carboxamide
CID 54853844
N-(2,6-difluorophenyl)-4-[2,6-dimethyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 118378122
N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide
CID 118377868
ethyl 4-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 26241437
N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 154176354
2-amino-4-cyclopropyl-N,6-dimethylpyrimidine-5-carboxamide
CID 54853617
(2,6-difluorophenyl)-[4-[2,6-dimethyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 118377921
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)acetamide
CID 122354279
N-(2,6-difluorophenyl)-4-[2-(2-fluoroethoxy)-5-[2-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]oxypropan-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 118378209
N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 118378139
4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378472

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 118377887) is (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate is Cc1nc(N)nc(C2CCN(C(=O)Oc3ccccc3F)CC2)c1C(=O)NCc1ccnc(C(F)(F)F)n1.
What is the InChIKey of (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is JLPKSOJQIQMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O3/c1-13-18(20(36)31-12-15-6-9-30-21(33-15)24(26,27)28)19(34-22(29)32-13)14-7-10-35(11-8-14)23(37)38-17-5-3-2-4-16(17)25/h2-6,9,14H,7-8,10-12H2,1H3,(H,31,36)(H2,29,32,34).
What are the key properties of (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate?
(2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 533.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 4-[2-amino-6-methyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]methylcarbamoyl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118377887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).