1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea

C22H27FN4O2 — CID 119950913

IUPAC1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESNC(CC(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1)c1ccccc1
InChIInChI=1S/C22H27FN4O2/c23-18-9-4-10-19(12-18)26-22(29)25-14-16-6-5-11-27(15-16)21(28)13-20(24)17-7-2-1-3-8-17/h1-4,7-10,12,16,20H,5-6,11,13-15,24H2,(H2,25,26,29)
InChIKeyJXXYDZMHFCFRIM-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.28
Rot. Bonds6

About 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea

1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 119950913) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID119950913
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESNC(CC(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1)c1ccccc1
InChIInChI=1S/C22H27FN4O2/c23-18-9-4-10-19(12-18)26-22(29)25-14-16-6-5-11-27(15-16)21(28)13-20(24)17-7-2-1-3-8-17/h1-4,7-10,12,16,20H,5-6,11,13-15,24H2,(H2,25,26,29)
InChIKeyJXXYDZMHFCFRIM-UHFFFAOYSA-N
XLogP3.28
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120988664
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56504321
1-(3-fluorophenyl)-3-[[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]methyl]urea
CID 120929396
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
N-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxamide
CID 166207325
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754
1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea (CID 119950913) is 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea is NC(CC(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1)c1ccccc1.
What is the InChIKey of 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The InChIKey is JXXYDZMHFCFRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-18-9-4-10-19(12-18)26-22(29)25-14-16-6-5-11-27(15-16)21(28)13-20(24)17-7-2-1-3-8-17/h1-4,7-10,12,16,20H,5-6,11,13-15,24H2,(H2,25,26,29).
What are the key properties of 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea has a molecular weight of 398.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 119950913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).