N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide

C16H25FIN3O — CID 170264868

IUPACN-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N(I)C2CCC(C)(F)CC2)cc1C(C)C
InChIInChI=1S/C16H25FIN3O/c1-11(2)14-9-20(19-12(14)3)10-15(22)21(18)13-5-7-16(4,17)8-6-13/h9,11,13H,5-8,10H2,1-4H3
InChIKeyXTVJPCDGMUFTPH-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.16
Rot. Bonds4

About N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide

N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide (PubChem CID 170264868) has the molecular formula C16H25FIN3O and a molecular weight of 421.30 g/mol. Its IUPAC name is N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide
PubChem CID170264868
Molecular FormulaC16H25FIN3O
Molecular Weight421.30 g/mol
Exact Mass421.10
IUPAC NameN-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N(I)C2CCC(C)(F)CC2)cc1C(C)C
InChIInChI=1S/C16H25FIN3O/c1-11(2)14-9-20(19-12(14)3)10-15(22)21(18)13-5-7-16(4,17)8-6-13/h9,11,13H,5-8,10H2,1-4H3
InChIKeyXTVJPCDGMUFTPH-UHFFFAOYSA-N
XLogP4.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5308236
N-(4-methylcyclohexyl)-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309319
1-(4-Methylpiperidin-1-yl)-2-(4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5307111
N-butan-2-yl-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5308018
2-(5-Methyl-4,5,6,7-tetrahydroindazol-2-yl)-1-pyrrolidin-1-ylethanone
CID 6623448
N-propan-2-yl-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 6623643
N-(cyanomethyl)-N-methyl-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 53015703
4-(cyclohexylmethyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 42544404
4-Ethyl-3-methyl-1-[4-(trifluoromethyl)cyclohexyl]pyrazole
CID 122532998
1-[(3S,4S)-3-fluoro-4-(5-methyl-4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 162477831
N-(4,4-difluorocyclohexyl)-2-(3,4-dimethylpyrazol-1-yl)acetamide
CID 166473915
2-[4-Propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 168139851

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide?
The IUPAC name of N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide (CID 170264868) is N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide is Cc1nn(CC(=O)N(I)C2CCC(C)(F)CC2)cc1C(C)C.
What is the InChIKey of N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide?
The InChIKey is XTVJPCDGMUFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FIN3O/c1-11(2)14-9-20(19-12(14)3)10-15(22)21(18)13-5-7-16(4,17)8-6-13/h9,11,13H,5-8,10H2,1-4H3.
What are the key properties of N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide?
N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide has a molecular weight of 421.30 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-4-methylcyclohexyl)-N-iodo-2-(3-methyl-4-propan-2-ylpyrazol-1-yl)acetamide is sourced from PubChem (CID 170264868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).