3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea

C19H25BrFN3O3 — CID 165119648

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
SMILESO=C(CCO)N1CCC[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1
InChIInChI=1S/C19H25BrFN3O3/c20-14-4-3-13(17(21)10-14)11-22-19(27)24(15-5-6-15)16-2-1-8-23(12-16)18(26)7-9-25/h3-4,10,15-16,25H,1-2,5-9,11-12H2,(H,22,27)/t16-/m1/s1
InChIKeyLXOUOMGMELDUAJ-MRXNPFEDSA-N
MW442.33 g/mol
LogP2.64
Rot. Bonds6

About 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea

3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea (PubChem CID 165119648) has the molecular formula C19H25BrFN3O3 and a molecular weight of 442.33 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
PubChem CID165119648
Molecular FormulaC19H25BrFN3O3
Molecular Weight442.33 g/mol
Exact Mass441.11
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
SMILESO=C(CCO)N1CCC[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1
InChIInChI=1S/C19H25BrFN3O3/c20-14-4-3-13(17(21)10-14)11-22-19(27)24(15-5-6-15)16-2-1-8-23(12-16)18(26)7-9-25/h3-4,10,15-16,25H,1-2,5-9,11-12H2,(H,22,27)/t16-/m1/s1
InChIKeyLXOUOMGMELDUAJ-MRXNPFEDSA-N
XLogP2.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
CID 170731589
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152
(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
CID 174347304
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide
CID 176708355
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
(3R)-3-[carbamoyl(cyclopropyl)amino]-N-[(4-ethyl-2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 170731630
N-[(4-bromo-2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 124707474
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
CID 165119777
1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958225
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea (CID 165119648) is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea is O=C(CCO)N1CCC[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea?
The InChIKey is LXOUOMGMELDUAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25BrFN3O3/c20-14-4-3-13(17(21)10-14)11-22-19(27)24(15-5-6-15)16-2-1-8-23(12-16)18(26)7-9-25/h3-4,10,15-16,25H,1-2,5-9,11-12H2,(H,22,27)/t16-/m1/s1.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea?
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea has a molecular weight of 442.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea is sourced from PubChem (CID 165119648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).