1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea

C23H26F3N3O3 — CID 56504321

IUPAC1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC1CCCN(C(=O)CCCOc2ccc(F)cc2F)C1)Nc1cccc(F)c1
InChIInChI=1S/C23H26F3N3O3/c24-17-5-1-6-19(12-17)28-23(31)27-14-16-4-2-10-29(15-16)22(30)7-3-11-32-21-9-8-18(25)13-20(21)26/h1,5-6,8-9,12-13,16H,2-4,7,10-11,14-15H2,(H2,27,28,31)
InChIKeyQKIBMYRSTLMMNO-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.32
Rot. Bonds8

About 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea

1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 56504321) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID56504321
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC1CCCN(C(=O)CCCOc2ccc(F)cc2F)C1)Nc1cccc(F)c1
InChIInChI=1S/C23H26F3N3O3/c24-17-5-1-6-19(12-17)28-23(31)27-14-16-4-2-10-29(15-16)22(30)7-3-11-32-21-9-8-18(25)13-20(21)26/h1,5-6,8-9,12-13,16H,2-4,7,10-11,14-15H2,(H2,27,28,31)
InChIKeyQKIBMYRSTLMMNO-UHFFFAOYSA-N
XLogP4.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
CID 56503549
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-(3-fluorophenyl)-3-[[1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]piperidin-3-yl]methyl]urea
CID 56503164
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120988664
3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide
CID 155962923
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
1-(3-fluorophenyl)-3-[[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]methyl]urea
CID 56503675
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea (CID 56504321) is 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea is O=C(NCC1CCCN(C(=O)CCCOc2ccc(F)cc2F)C1)Nc1cccc(F)c1.
What is the InChIKey of 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The InChIKey is QKIBMYRSTLMMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-17-5-1-6-19(12-17)28-23(31)27-14-16-4-2-10-29(15-16)22(30)7-3-11-32-21-9-8-18(25)13-20(21)26/h1,5-6,8-9,12-13,16H,2-4,7,10-11,14-15H2,(H2,27,28,31).
What are the key properties of 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea has a molecular weight of 449.47 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 56504321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).