[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

C23H23F3N6O3 — CID 38720533

IUPAC[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H]1c1nnc2ccccn12
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)16-6-7-17(19(14-16)32(34)35)29-12-8-15(9-13-29)22(33)30-11-3-4-18(30)21-28-27-20-5-1-2-10-31(20)21/h1-2,5-7,10,14-15,18H,3-4,8-9,11-13H2/t18-/m1/s1
InChIKeyZWMABFAUWLEVIA-GOSISDBHSA-N
MW488.47 g/mol
LogP4.24
Rot. Bonds4

About [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 38720533) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID38720533
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H]1c1nnc2ccccn12
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)16-6-7-17(19(14-16)32(34)35)29-12-8-15(9-13-29)22(33)30-11-3-4-18(30)21-28-27-20-5-1-2-10-31(20)21/h1-2,5-7,10,14-15,18H,3-4,8-9,11-13H2/t18-/m1/s1
InChIKeyZWMABFAUWLEVIA-GOSISDBHSA-N
XLogP4.24
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38720251
[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38717695
1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 42924146
[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
CID 97076675
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
[1-(4-bromobenzoyl)piperidin-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 24516485
methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate
CID 67255850
N-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595

Frequently Asked Questions

What is the IUPAC name of [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (CID 38720533) is [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H]1c1nnc2ccccn12.
What is the InChIKey of [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZWMABFAUWLEVIA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c24-23(25,26)16-6-7-17(19(14-16)32(34)35)29-12-8-15(9-13-29)22(33)30-11-3-4-18(30)21-28-27-20-5-1-2-10-31(20)21/h1-2,5-7,10,14-15,18H,3-4,8-9,11-13H2/t18-/m1/s1.
What are the key properties of [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 488.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 38720533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).