trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C22H31F3N4O5 — CID 136589497

IUPACtrans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)[C@@H]1C[C@H]1C(=O)O)C1CCN(c2cc(C)nc(C(C)C)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O3.C2HF3O2/c1-5-24(19(25)15-11-16(15)20(26)27)14-6-8-23(9-7-14)17-10-13(4)21-18(22-17)12(2)3;3-2(4,5)1(6)7/h10,12,14-16H,5-9,11H2,1-4H3,(H,26,27);(H,6,7)/t15-,16-;/m1./s1
InChIKeyXWVLLMWUCPIAEV-QNBGGDODSA-N
MW488.51 g/mol
LogP3.08
Rot. Bonds6

About trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136589497) has the molecular formula C22H31F3N4O5 and a molecular weight of 488.51 g/mol. Its IUPAC name is trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID136589497
Molecular FormulaC22H31F3N4O5
Molecular Weight488.51 g/mol
Exact Mass488.22
IUPAC Nametrans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)[C@@H]1C[C@H]1C(=O)O)C1CCN(c2cc(C)nc(C(C)C)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O3.C2HF3O2/c1-5-24(19(25)15-11-16(15)20(26)27)14-6-8-23(9-7-14)17-10-13(4)21-18(22-17)12(2)3;3-2(4,5)1(6)7/h10,12,14-16H,5-9,11H2,1-4H3,(H,26,27);(H,6,7)/t15-,16-;/m1./s1
InChIKeyXWVLLMWUCPIAEV-QNBGGDODSA-N
XLogP3.08
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136589497) is trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(C(=O)[C@@H]1C[C@H]1C(=O)O)C1CCN(c2cc(C)nc(C(C)C)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XWVLLMWUCPIAEV-QNBGGDODSA-N. The full InChI is InChI=1S/C20H30N4O3.C2HF3O2/c1-5-24(19(25)15-11-16(15)20(26)27)14-6-8-23(9-7-14)17-10-13(4)21-18(22-17)12(2)3;3-2(4,5)1(6)7/h10,12,14-16H,5-9,11H2,1-4H3,(H,26,27);(H,6,7)/t15-,16-;/m1./s1.
What are the key properties of trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 488.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[ethyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136589497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).