N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide

C17H21FN4O3 — CID 95630524

IUPACN-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCN(C[C@@H]3COCCO3)CC2)ccc1F
InChIInChI=1S/C17H21FN4O3/c18-16-2-1-14(9-13(16)10-19)20-17(23)22-5-3-21(4-6-22)11-15-12-24-7-8-25-15/h1-2,9,15H,3-8,11-12H2,(H,20,23)/t15-/m1/s1
InChIKeyUQJXYVJJJRVCKJ-OAHLLOKOSA-N
MW348.38 g/mol
LogP1.26
Rot. Bonds3

About N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide

N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 95630524) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide
PubChem CID95630524
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC NameN-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCN(C[C@@H]3COCCO3)CC2)ccc1F
InChIInChI=1S/C17H21FN4O3/c18-16-2-1-14(9-13(16)10-19)20-17(23)22-5-3-21(4-6-22)11-15-12-24-7-8-25-15/h1-2,9,15H,3-8,11-12H2,(H,20,23)/t15-/m1/s1
InChIKeyUQJXYVJJJRVCKJ-OAHLLOKOSA-N
XLogP1.26
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(3-ethoxyphenyl)piperazine-1-carboxamide
CID 95630489
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
N-(3-cyano-4-fluorophenyl)-2-morpholin-2-ylacetamide
CID 66427683
4-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113105457
[4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 95321275
(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
CID 67220680
(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62316004
N-(4-ethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105474
[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 134706882
N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide
CID 60970982
N-[3-(methoxymethyl)phenyl]-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 95311462
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 62812742

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide (CID 95630524) is N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide is N#Cc1cc(NC(=O)N2CCN(C[C@@H]3COCCO3)CC2)ccc1F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is UQJXYVJJJRVCKJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21FN4O3/c18-16-2-1-14(9-13(16)10-19)20-17(23)22-5-3-21(4-6-22)11-15-12-24-7-8-25-15/h1-2,9,15H,3-8,11-12H2,(H,20,23)/t15-/m1/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide?
N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 95630524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).