oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one

C20H26F3N3O5 — CID 71523004

IUPACoxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCCN1c1ncccc1CCN1CC[C@H](CC(F)(F)F)C1
InChIInChI=1S/C18H24F3N3O.C2H2O4/c19-18(20,21)12-14-6-10-23(13-14)11-7-15-4-3-8-22-17(15)24-9-2-1-5-16(24)25;3-1(4)2(5)6/h3-4,8,14H,1-2,5-7,9-13H2;(H,3,4)(H,5,6)/t14-;/m1./s1
InChIKeyQJGNVIBPCBRILN-PFEQFJNWSA-N
MW445.44 g/mol
LogP2.57
Rot. Bonds5

About oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one

oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one (PubChem CID 71523004) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Nameoxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one
PubChem CID71523004
Molecular FormulaC20H26F3N3O5
Molecular Weight445.44 g/mol
Exact Mass445.18
IUPAC Nameoxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCCN1c1ncccc1CCN1CC[C@H](CC(F)(F)F)C1
InChIInChI=1S/C18H24F3N3O.C2H2O4/c19-18(20,21)12-14-6-10-23(13-14)11-7-15-4-3-8-22-17(15)24-9-2-1-5-16(24)25;3-1(4)2(5)6/h3-4,8,14H,1-2,5-7,9-13H2;(H,3,4)(H,5,6)/t14-;/m1./s1
InChIKeyQJGNVIBPCBRILN-PFEQFJNWSA-N
XLogP2.57
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one
CID 71523005
1-[3-[2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]-2-pyridinyl]piperidin-2-one
CID 71522485
1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid
CID 71522827
1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde
CID 174719406
oxalic acid;1-[2-[2-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
CID 71523076
methyl 2-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]pyrrolidin-3-yl]acetate;2-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]pyrrolidin-3-yl]acetic acid;1-[2-[2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
CID 159025527
1-[2-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
CID 71523159
[1-(2-quinolin-8-ylethyl)pyrrolidin-3-yl]methanamine
CID 81427571
1-[2-[2-[3-(oxan-3-yl)pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
CID 71522744
1-[2-[2-[3-(4-fluorophenyl)azetidin-1-yl]ethyl]phenyl]piperidin-2-one
CID 71523359
methyl 1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693214
4-(2-oxopiperidin-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 55614012

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one?
The IUPAC name of oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one (CID 71523004) is oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one.
What is the SMILES notation for oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one?
The canonical SMILES for oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one is O=C(O)C(=O)O.O=C1CCCCN1c1ncccc1CCN1CC[C@H](CC(F)(F)F)C1.
What is the InChIKey of oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one?
The InChIKey is QJGNVIBPCBRILN-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H24F3N3O.C2H2O4/c19-18(20,21)12-14-6-10-23(13-14)11-7-15-4-3-8-22-17(15)24-9-2-1-5-16(24)25;3-1(4)2(5)6/h3-4,8,14H,1-2,5-7,9-13H2;(H,3,4)(H,5,6)/t14-;/m1./s1.
What are the key properties of oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one?
oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one has a molecular weight of 445.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-[2-[(3R)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one is sourced from PubChem (CID 71523004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).