3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea

C19H22ClFN6O2 — CID 168958303

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Cl)cc1F)N(C1CC1)[C@@H]1CCCN(c2ncnc(=O)[nH]2)C1
InChIInChI=1S/C19H22ClFN6O2/c20-13-4-3-12(16(21)8-13)9-22-19(29)27(14-5-6-14)15-2-1-7-26(10-15)17-23-11-24-18(28)25-17/h3-4,8,11,14-15H,1-2,5-7,9-10H2,(H,22,29)(H,23,24,25,28)/t15-/m1/s1
InChIKeySZALEZZTPUEXNJ-OAHLLOKOSA-N
MW420.88 g/mol
LogP2.30
Rot. Bonds5

About 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea

3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea (PubChem CID 168958303) has the molecular formula C19H22ClFN6O2 and a molecular weight of 420.88 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
PubChem CID168958303
Molecular FormulaC19H22ClFN6O2
Molecular Weight420.88 g/mol
Exact Mass420.15
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Cl)cc1F)N(C1CC1)[C@@H]1CCCN(c2ncnc(=O)[nH]2)C1
InChIInChI=1S/C19H22ClFN6O2/c20-13-4-3-12(16(21)8-13)9-22-19(29)27(14-5-6-14)15-2-1-7-26(10-15)17-23-11-24-18(28)25-17/h3-4,8,11,14-15H,1-2,5-7,9-10H2,(H,22,29)(H,23,24,25,28)/t15-/m1/s1
InChIKeySZALEZZTPUEXNJ-OAHLLOKOSA-N
XLogP2.30
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170011355
1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958225
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 177071419
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996
1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea
CID 168958262
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
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
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124619820
3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
CID 176708213

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea (CID 168958303) is 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea is O=C(NCc1ccc(Cl)cc1F)N(C1CC1)[C@@H]1CCCN(c2ncnc(=O)[nH]2)C1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea?
The InChIKey is SZALEZZTPUEXNJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22ClFN6O2/c20-13-4-3-12(16(21)8-13)9-22-19(29)27(14-5-6-14)15-2-1-7-26(10-15)17-23-11-24-18(28)25-17/h3-4,8,11,14-15H,1-2,5-7,9-10H2,(H,22,29)(H,23,24,25,28)/t15-/m1/s1.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea?
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea has a molecular weight of 420.88 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea is sourced from PubChem (CID 168958303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).