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

C26H33F2N3O3 — CID 75184770

IUPAC1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2C(F)CCOC2CN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H33F2N3O3/c1-33-22-8-6-21(7-9-22)29-26(32)30-25-23(28)12-15-34-24(25)17-31-13-10-19(11-14-31)16-18-2-4-20(27)5-3-18/h2-9,19,23-25H,10-17H2,1H3,(H2,29,30,32)
InChIKeyRVUGXXAFRHRSFY-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.41
Rot. Bonds7

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

1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 75184770) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID75184770
Molecular FormulaC26H33F2N3O3
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC Name1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2C(F)CCOC2CN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H33F2N3O3/c1-33-22-8-6-21(7-9-22)29-26(32)30-25-23(28)12-15-34-24(25)17-31-13-10-19(11-14-31)16-18-2-4-20(27)5-3-18/h2-9,19,23-25H,10-17H2,1H3,(H2,29,30,32)
InChIKeyRVUGXXAFRHRSFY-UHFFFAOYSA-N
XLogP4.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetylphenyl)-3-[4-fluoro-2-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea
CID 75184826
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 27151287
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
1-[2-(4-fluorophenoxy)ethyl]-4-[(4-methoxyphenyl)methyl]piperidine;hydrochloride
CID 23294491
1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea
CID 22480489
1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 91404555
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid
CID 70198251
4-[(4-tert-butylphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71958612
1-(3-acetylphenyl)-3-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11465468
(5S)-3-(4-fluorophenyl)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one;(5S)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one;(5S)-5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 158131550
4-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]butan-1-ol
CID 110931792

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea (CID 75184770) is 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC2C(F)CCOC2CN2CCC(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is RVUGXXAFRHRSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O3/c1-33-22-8-6-21(7-9-22)29-26(32)30-25-23(28)12-15-34-24(25)17-31-13-10-19(11-14-31)16-18-2-4-20(27)5-3-18/h2-9,19,23-25H,10-17H2,1H3,(H2,29,30,32).
What are the key properties of 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 473.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 75184770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).