(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide

C13H16FI2N3O — CID 170281869

IUPAC(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide
SMILESNC(=O)[C@@H]1CNCCN1Cc1ccccc1C(F)(I)I
InChIInChI=1S/C13H16FI2N3O/c14-13(15,16)10-4-2-1-3-9(10)8-19-6-5-18-7-11(19)12(17)20/h1-4,11,18H,5-8H2,(H2,17,20)/t11-/m0/s1
InChIKeyJRZRCJCMMNPWLO-NSHDSACASA-N
MW503.10 g/mol
LogP1.90
Rot. Bonds4

About (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide

(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide (PubChem CID 170281869) has the molecular formula C13H16FI2N3O and a molecular weight of 503.10 g/mol. Its IUPAC name is (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide
PubChem CID170281869
Molecular FormulaC13H16FI2N3O
Molecular Weight503.10 g/mol
Exact Mass502.94
IUPAC Name(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide
SMILESNC(=O)[C@@H]1CNCCN1Cc1ccccc1C(F)(I)I
InChIInChI=1S/C13H16FI2N3O/c14-13(15,16)10-4-2-1-3-9(10)8-19-6-5-18-7-11(19)12(17)20/h1-4,11,18H,5-8H2,(H2,17,20)/t11-/m0/s1
InChIKeyJRZRCJCMMNPWLO-NSHDSACASA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.10
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 104792861
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043
(2R)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 95804026
1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 115524644
1-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 102877782
1-[(6-methyl-2-pyridinyl)methyl]piperazine-2-carboxamide
CID 79261566
1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide
CID 106264875
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2-carboxamide
CID 79221431
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]piperazine-2-carboxamide
CID 167729974
1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 114488257
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
1-[(5-methyl-3-pyridinyl)methyl]piperazine-2-carboxamide
CID 102877783

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide (CID 170281869) is (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide is NC(=O)[C@@H]1CNCCN1Cc1ccccc1C(F)(I)I.
What is the InChIKey of (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is JRZRCJCMMNPWLO-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FI2N3O/c14-13(15,16)10-4-2-1-3-9(10)8-19-6-5-18-7-11(19)12(17)20/h1-4,11,18H,5-8H2,(H2,17,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide?
(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 503.10 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 170281869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).