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

C19H30ClFN4O3 — CID 155790477

IUPACN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide
SMILESCC1C(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)CNN1C
InChIInChI=1S/C19H30ClFN4O3/c1-11-13(6-22-25(11)2)17(27)24-19-8-18(9-19,10-19)23-16(26)7-28-12-3-4-14(20)15(21)5-12/h11-15,22H,3-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCFRIPVJLLHYFBK-UHFFFAOYSA-N
MW416.93 g/mol
LogP0.86
Rot. Bonds6

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

N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide (PubChem CID 155790477) has the molecular formula C19H30ClFN4O3 and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide
PubChem CID155790477
Molecular FormulaC19H30ClFN4O3
Molecular Weight416.93 g/mol
Exact Mass416.20
IUPAC NameN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide
SMILESCC1C(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)CNN1C
InChIInChI=1S/C19H30ClFN4O3/c1-11-13(6-22-25(11)2)17(27)24-19-8-18(9-19,10-19)23-16(26)7-28-12-3-4-14(20)15(21)5-12/h11-15,22H,3-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCFRIPVJLLHYFBK-UHFFFAOYSA-N
XLogP0.86
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide (CID 155790477) is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide is CC1C(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)CNN1C.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide?
The InChIKey is CFRIPVJLLHYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClFN4O3/c1-11-13(6-22-25(11)2)17(27)24-19-8-18(9-19,10-19)23-16(26)7-28-12-3-4-14(20)15(21)5-12/h11-15,22H,3-10H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide?
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1,5-dimethylpyrazolidine-4-carboxamide is sourced from PubChem (CID 155790477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).