4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one

C12H10F3N3O2 — CID 176805589

IUPAC4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one
SMILES[C-]#[N+][C@H]1CN(C(=O)C(F)(F)F)C[C@@H]1c1cc[nH]c(=O)c1
InChIInChI=1S/C12H10F3N3O2/c1-16-9-6-18(11(20)12(13,14)15)5-8(9)7-2-3-17-10(19)4-7/h2-4,8-9H,5-6H2,(H,17,19)/t8-,9+/m1/s1
InChIKeyXMVRZLPVTALZHF-BDAKNGLRSA-N
MW285.23 g/mol
LogP1.15
Rot. Bonds1

About 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one

4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one (PubChem CID 176805589) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one
PubChem CID176805589
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one
SMILES[C-]#[N+][C@H]1CN(C(=O)C(F)(F)F)C[C@@H]1c1cc[nH]c(=O)c1
InChIInChI=1S/C12H10F3N3O2/c1-16-9-6-18(11(20)12(13,14)15)5-8(9)7-2-3-17-10(19)4-7/h2-4,8-9H,5-6H2,(H,17,19)/t8-,9+/m1/s1
InChIKeyXMVRZLPVTALZHF-BDAKNGLRSA-N
XLogP1.15
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[[(2R)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1H-pyridine-4-carboxamide
CID 164636667
7-pyrrolidin-1-yl-4-(trifluoromethyl)-4a,8a-dihydro-1H-quinolin-2-one
CID 159459013
5-(4,4-difluoropyrrolidin-3-yl)-1H-pyridin-2-one
CID 163237837
4-[(3R,4S)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-methylpyridin-2-one
CID 176805552
5-(1-propan-2-ylpyrrolidin-3-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 176905877
1-(Pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
CID 63280339
N-((3S*,4R*)-1-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetyl}-4-propyl-3-pyrrolidinyl)acetamide
CID 70781427
1-[3-Methyl-2-(propylamino)pentyl]-5-(trifluoromethyl)pyridin-2-one
CID 80442833
1-(2-Amino-3-methylpentyl)-5-(trifluoromethyl)pyridin-2-one
CID 80446560
1-[3-Methyl-2-(methylamino)pentyl]-5-(trifluoromethyl)pyridin-2-one
CID 80446589
1-[2-(Ethylamino)-3-methylpentyl]-5-(trifluoromethyl)pyridin-2-one
CID 80446642
1-[[(2S)-pyrrolidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 95386383

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one (CID 176805589) is 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one is [C-]#[N+][C@H]1CN(C(=O)C(F)(F)F)C[C@@H]1c1cc[nH]c(=O)c1.
What is the InChIKey of 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one?
The InChIKey is XMVRZLPVTALZHF-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-16-9-6-18(11(20)12(13,14)15)5-8(9)7-2-3-17-10(19)4-7/h2-4,8-9H,5-6H2,(H,17,19)/t8-,9+/m1/s1.
What are the key properties of 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one?
4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one has a molecular weight of 285.23 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-isocyano-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 176805589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).