N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C21H29FN4O2 — CID 33071571

IUPACN-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)cc1F
InChIInChI=1S/C21H29FN4O2/c1-28-19-6-5-17(13-18(19)22)14-25-9-11-26(12-10-25)15-20(27)24-21(16-23)7-3-2-4-8-21/h5-6,13H,2-4,7-12,14-15H2,1H3,(H,24,27)
InChIKeyCSGVSVJKUMLNRP-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.29
Rot. Bonds6

About N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 33071571) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID33071571
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC NameN-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)cc1F
InChIInChI=1S/C21H29FN4O2/c1-28-19-6-5-17(13-18(19)22)14-25-9-11-26(12-10-25)15-20(27)24-21(16-23)7-3-2-4-8-21/h5-6,13H,2-4,7-12,14-15H2,1H3,(H,24,27)
InChIKeyCSGVSVJKUMLNRP-UHFFFAOYSA-N
XLogP2.29
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 33070046
N-(1-cyanocyclohexyl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 30704546
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 17426240
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46820742
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702776
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46690058
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33071348
N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069844

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 33071571) is N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)cc1F.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is CSGVSVJKUMLNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-28-19-6-5-17(13-18(19)22)14-25-9-11-26(12-10-25)15-20(27)24-21(16-23)7-3-2-4-8-21/h5-6,13H,2-4,7-12,14-15H2,1H3,(H,24,27).
What are the key properties of N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 33071571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).