1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea

C28H26FN5O3 — CID 51134759

IUPAC1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1)Nc1cccc(F)c1
InChIInChI=1S/C28H26FN5O3/c29-20-9-6-10-21(16-20)31-28(37)30-17-19-8-7-15-33(18-19)27(36)25-23-13-4-5-14-24(23)26(35)34(32-25)22-11-2-1-3-12-22/h1-6,9-14,16,19H,7-8,15,17-18H2,(H2,30,31,37)
InChIKeyXWWIYAASABPAAJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.20
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea

1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea (PubChem CID 51134759) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea
PubChem CID51134759
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1)Nc1cccc(F)c1
InChIInChI=1S/C28H26FN5O3/c29-20-9-6-10-21(16-20)31-28(37)30-17-19-8-7-15-33(18-19)27(36)25-23-13-4-5-14-24(23)26(35)34(32-25)22-11-2-1-3-12-22/h1-6,9-14,16,19H,7-8,15,17-18H2,(H2,30,31,37)
InChIKeyXWWIYAASABPAAJ-UHFFFAOYSA-N
XLogP4.20
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-3-[[1-[3-(4-fluorophenyl)imidazole-4-carbonyl]piperidin-3-yl]methyl]urea
CID 56504183
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
N-[[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 56504186
1-(3-fluorophenyl)-3-[[1-(4-pyrazol-1-ylbenzoyl)piperidin-3-yl]methyl]urea
CID 56503800
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
N-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxamide
CID 166207325
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
N-[3-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 56504192
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913
1-[[1-[6-(dimethylamino)pyridazine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56511706
1-[[1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56503165
1-(3-fluorophenyl)-3-[[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]methyl]urea
CID 56503675

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea (CID 51134759) is 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea is O=C(NCC1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea?
The InChIKey is XWWIYAASABPAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c29-20-9-6-10-21(16-20)31-28(37)30-17-19-8-7-15-33(18-19)27(36)25-23-13-4-5-14-24(23)26(35)34(32-25)22-11-2-1-3-12-22/h1-6,9-14,16,19H,7-8,15,17-18H2,(H2,30,31,37).
What are the key properties of 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea has a molecular weight of 499.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[1-(4-oxo-3-phenylphthalazine-1-carbonyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 51134759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).