methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate

C20H21F3N4O3 — CID 67006710

IUPACmethyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ncc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1
InChIInChI=1S/C20H21F3N4O3/c1-30-19(29)14-4-2-3-13(9-14)17-24-10-15(11-25-17)18(28)26-16-5-7-27(8-6-16)12-20(21,22)23/h2-4,9-11,16H,5-8,12H2,1H3,(H,26,28)
InChIKeyMKFBZFMVLHGCIE-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate

methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate (PubChem CID 67006710) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate
PubChem CID67006710
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Namemethyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ncc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1
InChIInChI=1S/C20H21F3N4O3/c1-30-19(29)14-4-2-3-13(9-14)17-24-10-15(11-25-17)18(28)26-16-5-7-27(8-6-16)12-20(21,22)23/h2-4,9-11,16H,5-8,12H2,1H3,(H,26,28)
InChIKeyMKFBZFMVLHGCIE-UHFFFAOYSA-N
XLogP2.69
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate with MolForge

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Related Compounds

2-(3-hydroxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 67007292
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 67007568
methyl 3-[5-[(1-benzylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]benzoate
CID 142738884
3-[(1S,2R)-2-aminocyclopropyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide
CID 118304412
N-(1-benzylpiperidin-4-yl)-3-(6-methoxy-3-pyridinyl)benzamide
CID 117082777
methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate
CID 47048188
methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
CID 55761750
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
6-[3-(cyclopropylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224277
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)benzamide
CID 91779291
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
3-methoxy-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111915458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate (CID 67006710) is methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate is COC(=O)c1cccc(-c2ncc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1.
What is the InChIKey of methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate?
The InChIKey is MKFBZFMVLHGCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-30-19(29)14-4-2-3-13(9-14)17-24-10-15(11-25-17)18(28)26-16-5-7-27(8-6-16)12-20(21,22)23/h2-4,9-11,16H,5-8,12H2,1H3,(H,26,28).
What are the key properties of methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate?
methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate has a molecular weight of 422.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 67006710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).