2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C16H29FIN3O — CID 69471815

IUPAC2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNCC(C1CCCCN1C(N)=O)[C@H](I)C1(F)CCCCC1
InChIInChI=1S/C16H29FIN3O/c1-20-11-12(13-7-3-6-10-21(13)15(19)22)14(18)16(17)8-4-2-5-9-16/h12-14,20H,2-11H2,1H3,(H2,19,22)/t12?,13?,14-/m0/s1
InChIKeyBCPXQTRNOCHACW-RUXDESIVSA-N
MW425.33 g/mol
LogP3.23
Rot. Bonds5

About 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 69471815) has the molecular formula C16H29FIN3O and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID69471815
Molecular FormulaC16H29FIN3O
Molecular Weight425.33 g/mol
Exact Mass425.13
IUPAC Name2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNCC(C1CCCCN1C(N)=O)[C@H](I)C1(F)CCCCC1
InChIInChI=1S/C16H29FIN3O/c1-20-11-12(13-7-3-6-10-21(13)15(19)22)14(18)16(17)8-4-2-5-9-16/h12-14,20H,2-11H2,1H3,(H2,19,22)/t12?,13?,14-/m0/s1
InChIKeyBCPXQTRNOCHACW-RUXDESIVSA-N
XLogP3.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 69471815) is 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(C1CCCCN1C(N)=O)[C@H](I)C1(F)CCCCC1.
What is the InChIKey of 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is BCPXQTRNOCHACW-RUXDESIVSA-N. The full InChI is InChI=1S/C16H29FIN3O/c1-20-11-12(13-7-3-6-10-21(13)15(19)22)14(18)16(17)8-4-2-5-9-16/h12-14,20H,2-11H2,1H3,(H2,19,22)/t12?,13?,14-/m0/s1.
What are the key properties of 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 425.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-fluorocyclohexyl)-1-iodo-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 69471815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).