1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

C21H24F2N4O2 — CID 20782190

IUPAC1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)CN)CC1
InChIInChI=1S/C21H24F2N4O2/c1-26(19-6-8-27(9-7-19)20(28)13-24)21(29)25-18-4-2-14(3-5-18)15-10-16(22)12-17(23)11-15/h2-5,10-12,19H,6-9,13,24H2,1H3,(H,25,29)
InChIKeyIHIYSAFDPDIQRW-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.05
Rot. Bonds4

About 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (PubChem CID 20782190) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
PubChem CID20782190
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)CN)CC1
InChIInChI=1S/C21H24F2N4O2/c1-26(19-6-8-27(9-7-19)20(28)13-24)21(29)25-18-4-2-14(3-5-18)15-10-16(22)12-17(23)11-15/h2-5,10-12,19H,6-9,13,24H2,1H3,(H,25,29)
InChIKeyIHIYSAFDPDIQRW-UHFFFAOYSA-N
XLogP3.05
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10158780
1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782233
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
N-[4-[[4-(3,5-difluorophenyl)phenyl]carbamoyl-methylamino]cyclohexyl]acetamide
CID 20782503
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782205
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782225
1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782213
4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
CID 158600699
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 20782354
3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea
CID 20782434
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[1-(6-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]urea
CID 20782431

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The IUPAC name of 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (CID 20782190) is 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)CN)CC1.
What is the InChIKey of 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The InChIKey is IHIYSAFDPDIQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-26(19-6-8-27(9-7-19)20(28)13-24)21(29)25-18-4-2-14(3-5-18)15-10-16(22)12-17(23)11-15/h2-5,10-12,19H,6-9,13,24H2,1H3,(H,25,29).
What are the key properties of 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea has a molecular weight of 402.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is sourced from PubChem (CID 20782190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).