N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide

C21H33ClFN3O3 — CID 149173544

IUPACN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide
SMILESCCC1CNCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)C1
InChIInChI=1S/C21H33ClFN3O3/c1-2-13-5-14(8-24-7-13)19(28)26-21-10-20(11-21,12-21)25-18(27)9-29-15-3-4-16(22)17(23)6-15/h13-17,24H,2-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyMIUFSDSFFNNDEB-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.04
Rot. Bonds7

About N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide

N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide (PubChem CID 149173544) has the molecular formula C21H33ClFN3O3 and a molecular weight of 429.96 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide
PubChem CID149173544
Molecular FormulaC21H33ClFN3O3
Molecular Weight429.96 g/mol
Exact Mass429.22
IUPAC NameN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide
SMILESCCC1CNCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)C1
InChIInChI=1S/C21H33ClFN3O3/c1-2-13-5-14(8-24-7-13)19(28)26-21-10-20(11-21,12-21)25-18(27)9-29-15-3-4-16(22)17(23)6-15/h13-17,24H,2-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyMIUFSDSFFNNDEB-UHFFFAOYSA-N
XLogP2.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide
CID 155790497
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide
CID 155790477
(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide
CID 162446337
N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide
CID 152825323
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 152846786
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide
CID 155634009
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 155265041
N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(hydroxymethyl)piperidine-2-carboxamide
CID 148795706
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide
CID 155640689
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162498837
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide
CID 155633947
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[3-(4-chloro-3-fluorocyclohexyl)oxy-2-oxopyrrolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 155634044

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide (CID 149173544) is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide is CCC1CNCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)C1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide?
The InChIKey is MIUFSDSFFNNDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClFN3O3/c1-2-13-5-14(8-24-7-13)19(28)26-21-10-20(11-21,12-21)25-18(27)9-29-15-3-4-16(22)17(23)6-15/h13-17,24H,2-12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide?
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide has a molecular weight of 429.96 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 149173544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).