1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C18H21F3N4O6 — CID 146093028

IUPAC1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccnc(N2CCC(N3CC(C(=O)O)CC3=O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O4.C2HF3O2/c17-15(22)10-1-4-18-13(7-10)19-5-2-12(3-6-19)20-9-11(16(23)24)8-14(20)21;3-2(4,5)1(6)7/h1,4,7,11-12H,2-3,5-6,8-9H2,(H2,17,22)(H,23,24);(H,6,7)
InChIKeyUJTYKCQGDTUAKV-UHFFFAOYSA-N
MW446.38 g/mol
LogP0.72
Rot. Bonds4

About 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146093028) has the molecular formula C18H21F3N4O6 and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146093028
Molecular FormulaC18H21F3N4O6
Molecular Weight446.38 g/mol
Exact Mass446.14
IUPAC Name1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccnc(N2CCC(N3CC(C(=O)O)CC3=O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O4.C2HF3O2/c17-15(22)10-1-4-18-13(7-10)19-5-2-12(3-6-19)20-9-11(16(23)24)8-14(20)21;3-2(4,5)1(6)7/h1,4,7,11-12H,2-3,5-6,8-9H2,(H2,17,22)(H,23,24);(H,6,7)
InChIKeyUJTYKCQGDTUAKV-UHFFFAOYSA-N
XLogP0.72
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146093028) is 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is NC(=O)c1ccnc(N2CCC(N3CC(C(=O)O)CC3=O)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UJTYKCQGDTUAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4.C2HF3O2/c17-15(22)10-1-4-18-13(7-10)19-5-2-12(3-6-19)20-9-11(16(23)24)8-14(20)21;3-2(4,5)1(6)7/h1,4,7,11-12H,2-3,5-6,8-9H2,(H2,17,22)(H,23,24);(H,6,7).
What are the key properties of 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 446.38 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-carbamoyl-2-pyridinyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146093028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).