N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide

C12H12F3IN4O — CID 121338469

IUPACN-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide
SMILESCN(C(=O)I)C1[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C12H12F3IN4O/c1-19(10(16)21)9-6-4-20(5-7(6)9)11-17-3-2-8(18-11)12(13,14)15/h2-3,6-7,9H,4-5H2,1H3/t6-,7+,9?
InChIKeyUPAFUSYBOOUNKM-AVSFMBPQSA-N
MW412.15 g/mol
LogP2.42
Rot. Bonds2

About N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide

N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide (PubChem CID 121338469) has the molecular formula C12H12F3IN4O and a molecular weight of 412.15 g/mol. Its IUPAC name is N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide.

Molecular Properties

Compound NameN-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide
PubChem CID121338469
Molecular FormulaC12H12F3IN4O
Molecular Weight412.15 g/mol
Exact Mass412.00
IUPAC NameN-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide
SMILESCN(C(=O)I)C1[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C12H12F3IN4O/c1-19(10(16)21)9-6-4-20(5-7(6)9)11-17-3-2-8(18-11)12(13,14)15/h2-3,6-7,9H,4-5H2,1H3/t6-,7+,9?
InChIKeyUPAFUSYBOOUNKM-AVSFMBPQSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide?
The IUPAC name of N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide (CID 121338469) is N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide.
What is the SMILES notation for N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide?
The canonical SMILES for N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide is CN(C(=O)I)C1[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]12.
What is the InChIKey of N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide?
The InChIKey is UPAFUSYBOOUNKM-AVSFMBPQSA-N. The full InChI is InChI=1S/C12H12F3IN4O/c1-19(10(16)21)9-6-4-20(5-7(6)9)11-17-3-2-8(18-11)12(13,14)15/h2-3,6-7,9H,4-5H2,1H3/t6-,7+,9?.
What are the key properties of N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide?
N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide has a molecular weight of 412.15 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,5S)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl iodide is sourced from PubChem (CID 121338469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).