1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea

C22H25F2N3O2 — CID 86881246

IUPAC1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea
SMILESO=C(NCC1CCCCN1C(=O)CCc1ccc(F)c(F)c1)Nc1ccccc1
InChIInChI=1S/C22H25F2N3O2/c23-19-11-9-16(14-20(19)24)10-12-21(28)27-13-5-4-8-18(27)15-25-22(29)26-17-6-2-1-3-7-17/h1-3,6-7,9,11,14,18H,4-5,8,10,12-13,15H2,(H2,25,26,29)
InChIKeyQOHHJMZMOQXOBA-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.10
Rot. Bonds6

About 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea

1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea (PubChem CID 86881246) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea
PubChem CID86881246
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea
SMILESO=C(NCC1CCCCN1C(=O)CCc1ccc(F)c(F)c1)Nc1ccccc1
InChIInChI=1S/C22H25F2N3O2/c23-19-11-9-16(14-20(19)24)10-12-21(28)27-13-5-4-8-18(27)15-25-22(29)26-17-6-2-1-3-7-17/h1-3,6-7,9,11,14,18H,4-5,8,10,12-13,15H2,(H2,25,26,29)
InChIKeyQOHHJMZMOQXOBA-UHFFFAOYSA-N
XLogP4.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728803
3-(3,4-difluorophenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one
CID 70742954
1-phenyl-3-[[1-(2-pyrrolidin-2-ylacetyl)piperidin-2-yl]methyl]urea;hydrochloride
CID 119728830
3-amino-N-[[1-(3-naphthalen-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120579103
1-[[1-[2-(2-methoxyethylamino)acetyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728833
3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
CID 119123950
N-(5-chloro-2-fluorophenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626041
3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120579429
1-(4-fluorophenyl)-3-[[1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
CID 10224695
3-(3,4-difluorophenyl)-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800411
3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428086

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea (CID 86881246) is 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea is O=C(NCC1CCCCN1C(=O)CCc1ccc(F)c(F)c1)Nc1ccccc1.
What is the InChIKey of 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea?
The InChIKey is QOHHJMZMOQXOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c23-19-11-9-16(14-20(19)24)10-12-21(28)27-13-5-4-8-18(27)15-25-22(29)26-17-6-2-1-3-7-17/h1-3,6-7,9,11,14,18H,4-5,8,10,12-13,15H2,(H2,25,26,29).
What are the key properties of 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea?
1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea has a molecular weight of 401.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 86881246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).