[(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C16H19F3N6O — CID 118760123

IUPAC[(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILES[N-]=[N+]=N[C@@H]1CN[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C16H19F3N6O/c17-16(18,19)11-2-1-3-13(8-11)24-4-6-25(7-5-24)15(26)14-9-12(10-21-14)22-23-20/h1-3,8,12,14,21H,4-7,9-10H2/t12-,14-/m0/s1
InChIKeyIRUIWPDHEWZMDF-JSGCOSHPSA-N
MW368.36 g/mol
LogP2.39
Rot. Bonds3

About [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 118760123) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID118760123
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name[(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILES[N-]=[N+]=N[C@@H]1CN[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C16H19F3N6O/c17-16(18,19)11-2-1-3-13(8-11)24-4-6-25(7-5-24)15(26)14-9-12(10-21-14)22-23-20/h1-3,8,12,14,21H,4-7,9-10H2/t12-,14-/m0/s1
InChIKeyIRUIWPDHEWZMDF-JSGCOSHPSA-N
XLogP2.39
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(5-phenylpyrazolidin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 44509797
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
5-[(4-fluorophenyl)methoxy]-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-4-one
CID 74794143
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6981925
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 118760123) is [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is [N-]=[N+]=N[C@@H]1CN[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is IRUIWPDHEWZMDF-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19F3N6O/c17-16(18,19)11-2-1-3-13(8-11)24-4-6-25(7-5-24)15(26)14-9-12(10-21-14)22-23-20/h1-3,8,12,14,21H,4-7,9-10H2/t12-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 368.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-azidopyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118760123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).