(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide

C13H13ClFIN2O — CID 126641393

IUPAC(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@]2(I)N1
InChIInChI=1S/C13H13ClFIN2O/c14-9-3-1-2-7(11(9)15)6-17-12(19)10-4-8-5-13(8,16)18-10/h1-3,8,10,18H,4-6H2,(H,17,19)/t8-,10-,13-/m0/s1
InChIKeyPRKROAVBESNCOP-FWDPORAESA-N
MW394.62 g/mol
LogP2.61
Rot. Bonds3

About (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126641393) has the molecular formula C13H13ClFIN2O and a molecular weight of 394.62 g/mol. Its IUPAC name is (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126641393
Molecular FormulaC13H13ClFIN2O
Molecular Weight394.62 g/mol
Exact Mass393.97
IUPAC Name(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@]2(I)N1
InChIInChI=1S/C13H13ClFIN2O/c14-9-3-1-2-7(11(9)15)6-17-12(19)10-4-8-5-13(8,16)18-10/h1-3,8,10,18H,4-6H2,(H,17,19)/t8-,10-,13-/m0/s1
InChIKeyPRKROAVBESNCOP-FWDPORAESA-N
XLogP2.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166772330
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 130322552
(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 130322558
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
N-[(3-chloro-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
CID 123616279
2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 118324895
trans-(1R,2R)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 139576412
4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 123841622
(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
CID 141341383
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
N-[(3-chloro-2-fluorophenyl)methyl]-2-morpholin-2-ylacetamide
CID 77082307

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126641393) is (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@]2(I)N1.
What is the InChIKey of (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is PRKROAVBESNCOP-FWDPORAESA-N. The full InChI is InChI=1S/C13H13ClFIN2O/c14-9-3-1-2-7(11(9)15)6-17-12(19)10-4-8-5-13(8,16)18-10/h1-3,8,10,18H,4-6H2,(H,17,19)/t8-,10-,13-/m0/s1.
What are the key properties of (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 394.62 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126641393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).