benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate

C25H32FN3O4 — CID 55958908

IUPACbenzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate
SMILESCOc1ccc(CN2CCC(NC(=O)CCCNC(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C25H32FN3O4/c1-32-23-10-9-20(16-22(23)26)17-29-14-11-21(12-15-29)28-24(30)8-5-13-27-25(31)33-18-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3,(H,27,31)(H,28,30)
InChIKeyDKUWWOHJIRRPOT-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.62
Rot. Bonds10

About benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate (PubChem CID 55958908) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate
PubChem CID55958908
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Namebenzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate
SMILESCOc1ccc(CN2CCC(NC(=O)CCCNC(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C25H32FN3O4/c1-32-23-10-9-20(16-22(23)26)17-29-14-11-21(12-15-29)28-24(30)8-5-13-27-25(31)33-18-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3,(H,27,31)(H,28,30)
InChIKeyDKUWWOHJIRRPOT-UHFFFAOYSA-N
XLogP3.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
CID 55909734
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpropanamide
CID 55957230
2-benzamido-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55959028
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 55958004
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2,3-dimethylbenzamide
CID 55957612
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 55958775
4-(dimethylamino)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55957357
cis-(1R,2S)-2-amino-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 124687769
N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 55817120

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate (CID 55958908) is benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate is COc1ccc(CN2CCC(NC(=O)CCCNC(=O)OCc3ccccc3)CC2)cc1F.
What is the InChIKey of benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is DKUWWOHJIRRPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-32-23-10-9-20(16-22(23)26)17-29-14-11-21(12-15-29)28-24(30)8-5-13-27-25(31)33-18-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3,(H,27,31)(H,28,30).
What are the key properties of benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 457.55 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55958908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).