1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

C15H15ClFN3O — CID 95307063

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)c1cccnc1
InChIInChI=1S/C15H15ClFN3O/c1-10(12-3-2-6-18-9-12)20-15(21)19-8-11-4-5-14(17)13(16)7-11/h2-7,9-10H,8H2,1H3,(H2,19,20,21)/t10-/m0/s1
InChIKeyHZNJPQKJJREFNX-JTQLQIEISA-N
MW307.76 g/mol
LogP3.43
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 95307063) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID95307063
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)c1cccnc1
InChIInChI=1S/C15H15ClFN3O/c1-10(12-3-2-6-18-9-12)20-15(21)19-8-11-4-5-14(17)13(16)7-11/h2-7,9-10H,8H2,1H3,(H2,19,20,21)/t10-/m0/s1
InChIKeyHZNJPQKJJREFNX-JTQLQIEISA-N
XLogP3.43
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028539
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide
CID 59932620
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921
2-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 75497285
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (CID 95307063) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is C[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)c1cccnc1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is HZNJPQKJJREFNX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-10(12-3-2-6-18-9-12)20-15(21)19-8-11-4-5-14(17)13(16)7-11/h2-7,9-10H,8H2,1H3,(H2,19,20,21)/t10-/m0/s1.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 307.76 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 95307063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).