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'}

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

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Related Compounds

(3R)-1-cyclopropyl-6-oxo-N-prop-2-enylpiperidine-3-carboxamide
CID 42154087
1-cyclopropyl-N-[2-(2-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
CID 45227376
1-cyclopropyl-N-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47022144
(3S)-1-cycloheptyl-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
CID 42286966
N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
CID 45243115
(3S)-1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26326584
(3R)-1-cycloheptyl-N-(2,3-dihydro-1H-inden-2-yl)-6-oxopiperidine-3-carboxamide
CID 97152048
1-cyclopentyl-N-(9H-fluoren-9-yl)-6-oxopiperidine-3-carboxamide
CID 45169972
1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24816632
(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 129388955
(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 86727694
(3R)-1-cyclopropyl-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 25455641

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).