N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

C21H33ClFN3O3 — CID 165157045

IUPACN-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
SMILESO=C(NC1CCC(COC2CCC(F)C(Cl)C2)CN1)C1CCC(=O)N(C2CC2)C1
InChIInChI=1S/C21H33ClFN3O3/c22-17-9-16(5-6-18(17)23)29-12-13-1-7-19(24-10-13)25-21(28)14-2-8-20(27)26(11-14)15-3-4-15/h13-19,24H,1-12H2,(H,25,28)
InChIKeyHYSPEIDPOMJVLP-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.34
Rot. Bonds6

About N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide (PubChem CID 165157045) has the molecular formula C21H33ClFN3O3 and a molecular weight of 429.96 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
PubChem CID165157045
Molecular FormulaC21H33ClFN3O3
Molecular Weight429.96 g/mol
Exact Mass429.22
IUPAC NameN-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
SMILESO=C(NC1CCC(COC2CCC(F)C(Cl)C2)CN1)C1CCC(=O)N(C2CC2)C1
InChIInChI=1S/C21H33ClFN3O3/c22-17-9-16(5-6-18(17)23)29-12-13-1-7-19(24-10-13)25-21(28)14-2-8-20(27)26(11-14)15-3-4-15/h13-19,24H,1-12H2,(H,25,28)
InChIKeyHYSPEIDPOMJVLP-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide (CID 165157045) is N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide is O=C(NC1CCC(COC2CCC(F)C(Cl)C2)CN1)C1CCC(=O)N(C2CC2)C1.
What is the InChIKey of N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
The InChIKey is HYSPEIDPOMJVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClFN3O3/c22-17-9-16(5-6-18(17)23)29-12-13-1-7-19(24-10-13)25-21(28)14-2-8-20(27)26(11-14)15-3-4-15/h13-19,24H,1-12H2,(H,25,28).
What are the key properties of N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide has a molecular weight of 429.96 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 165157045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).