N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide

C22H33FN2O4 — CID 123773490

IUPACN-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)CO)C1CC=C(C2CC=C(OCC3CCNCC3)C=C2F)CC1
InChIInChI=1S/C22H33FN2O4/c23-21-11-19(29-14-15-7-9-24-10-8-15)5-6-20(21)16-1-3-17(4-2-16)22(28)25-12-18(27)13-26/h1,5,11,15,17-18,20,24,26-27H,2-4,6-10,12-14H2,(H,25,28)
InChIKeyASQLFDHZDSSGJK-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.96
Rot. Bonds8

About N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide

N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 123773490) has the molecular formula C22H33FN2O4 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide
PubChem CID123773490
Molecular FormulaC22H33FN2O4
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC NameN-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)CO)C1CC=C(C2CC=C(OCC3CCNCC3)C=C2F)CC1
InChIInChI=1S/C22H33FN2O4/c23-21-11-19(29-14-15-7-9-24-10-8-15)5-6-20(21)16-1-3-17(4-2-16)22(28)25-12-18(27)13-26/h1,5,11,15,17-18,20,24,26-27H,2-4,6-10,12-14H2,(H,25,28)
InChIKeyASQLFDHZDSSGJK-UHFFFAOYSA-N
XLogP1.96
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide
CID 144954139
tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 123411173
N-(2,3-dihydroxypropyl)piperidine-3-carboxamide
CID 66169749
N-[(2R)-2,3-dihydroxypropyl]cyclobutanecarboxamide
CID 165487313
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidine-3-carboxamide
CID 119305008
N-[2-hydroxy-3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 119304938
N-(2,3-dihydroxypropyl)piperidine-2-carboxamide
CID 66170810
N-(2,3-dihydroxypropyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627744
[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone
CID 144954324
(3R)-N-[(2S)-2,3-dihydroxypropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 41118231
N-(2-ethylbutyl)piperidine-4-carboxamide
CID 115733723
2-(azetidin-3-yl)-N-(2,3-dihydroxypropyl)acetamide
CID 66169543

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide (CID 123773490) is N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide is O=C(NCC(O)CO)C1CC=C(C2CC=C(OCC3CCNCC3)C=C2F)CC1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is ASQLFDHZDSSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O4/c23-21-11-19(29-14-15-7-9-24-10-8-15)5-6-20(21)16-1-3-17(4-2-16)22(28)25-12-18(27)13-26/h1,5,11,15,17-18,20,24,26-27H,2-4,6-10,12-14H2,(H,25,28).
What are the key properties of N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide?
N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-4-[2-fluoro-4-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 123773490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).