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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Related Compounds

(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
(2R,6R)-2-methyl-6-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 100841353
N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 72858901
1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 134689447
5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 146077895
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 123543863
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 72868639
[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321382
2,2-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 163357546
(3S,4R)-4-propyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 133110613

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).