1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea

C23H29FN4O3 — CID 112808098

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C23H29FN4O3/c1-2-4-21(26-23(31)25-16-17-7-9-18(24)10-8-17)22(30)28-13-11-27(12-14-28)19-5-3-6-20(29)15-19/h3,5-10,15,21,29H,2,4,11-14,16H2,1H3,(H2,25,26,31)
InChIKeyFIRUPLUNLFDENR-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.85
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea

1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea (PubChem CID 112808098) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
PubChem CID112808098
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C23H29FN4O3/c1-2-4-21(26-23(31)25-16-17-7-9-18(24)10-8-17)22(30)28-13-11-27(12-14-28)19-5-3-6-20(29)15-19/h3,5-10,15,21,29H,2,4,11-14,16H2,1H3,(H2,25,26,31)
InChIKeyFIRUPLUNLFDENR-UHFFFAOYSA-N
XLogP2.85
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]urea
CID 42883941
1-[(4-fluorophenyl)methyl]-3-[1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]urea
CID 42933803
1-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251312
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
CID 55754127
1-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride
CID 119647170
2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55518440
1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride
CID 119541243
2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55518026
1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 55502915
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(5-morpholin-4-yl-2-pyridinyl)pentanamide
CID 55549139
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea
CID 119409965

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea (CID 112808098) is 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(c2cccc(O)c2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
The InChIKey is FIRUPLUNLFDENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-2-4-21(26-23(31)25-16-17-7-9-18(24)10-8-17)22(30)28-13-11-27(12-14-28)19-5-3-6-20(29)15-19/h3,5-10,15,21,29H,2,4,11-14,16H2,1H3,(H2,25,26,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea has a molecular weight of 428.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea is sourced from PubChem (CID 112808098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).