1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea

C24H32FN3O2 — CID 55909734

IUPAC1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
SMILESCOc1ccc(CN2CCC(NC(=O)NC(C)CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C24H32FN3O2/c1-18(8-9-19-6-4-3-5-7-19)26-24(29)27-21-12-14-28(15-13-21)17-20-10-11-23(30-2)22(25)16-20/h3-7,10-11,16,18,21H,8-9,12-15,17H2,1-2H3,(H2,26,27,29)
InChIKeyBCLNCBUAFGILAQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.12
Rot. Bonds8

About 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea (PubChem CID 55909734) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
PubChem CID55909734
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
SMILESCOc1ccc(CN2CCC(NC(=O)NC(C)CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C24H32FN3O2/c1-18(8-9-19-6-4-3-5-7-19)26-24(29)27-21-12-14-28(15-13-21)17-20-10-11-23(30-2)22(25)16-20/h3-7,10-11,16,18,21H,8-9,12-15,17H2,1-2H3,(H2,26,27,29)
InChIKeyBCLNCBUAFGILAQ-UHFFFAOYSA-N
XLogP4.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 55921556
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(1-hydroxypropan-2-yl)urea
CID 110901505
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
benzyl N-[4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-4-oxobutyl]carbamate
CID 55958908
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 55819274
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea
CID 60543923
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]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 55958775
1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 55817120
(2S)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 55958130
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2,3-dimethylbenzamide
CID 55957612
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpropanamide
CID 55957230

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea?
The IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea (CID 55909734) is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea is COc1ccc(CN2CCC(NC(=O)NC(C)CCc3ccccc3)CC2)cc1F.
What is the InChIKey of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea?
The InChIKey is BCLNCBUAFGILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-18(8-9-19-6-4-3-5-7-19)26-24(29)27-21-12-14-28(15-13-21)17-20-10-11-23(30-2)22(25)16-20/h3-7,10-11,16,18,21H,8-9,12-15,17H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea?
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea has a molecular weight of 413.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea is sourced from PubChem (CID 55909734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).