1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea

C13H9ClF4N4O — CID 110208558

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea
SMILESO=C(NNc1ccc(F)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9ClF4N4O/c14-10-5-7(13(16,17)18)6-19-11(10)20-12(23)22-21-9-3-1-8(15)2-4-9/h1-6,21H,(H2,19,20,22,23)
InChIKeyMPKIGWANDUSDBT-UHFFFAOYSA-N
MW348.69 g/mol
LogP4.04
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea (PubChem CID 110208558) has the molecular formula C13H9ClF4N4O and a molecular weight of 348.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea
PubChem CID110208558
Molecular FormulaC13H9ClF4N4O
Molecular Weight348.69 g/mol
Exact Mass348.04
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea
SMILESO=C(NNc1ccc(F)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9ClF4N4O/c14-10-5-7(13(16,17)18)6-19-11(10)20-12(23)22-21-9-3-1-8(15)2-4-9/h1-6,21H,(H2,19,20,22,23)
InChIKeyMPKIGWANDUSDBT-UHFFFAOYSA-N
XLogP4.04
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea
CID 3838553
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea
CID 2767108
N',2-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetohydrazide
CID 5144250
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-phenylpropanamide
CID 4188467
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl] acetate
CID 3365466
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 2540946
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]formamide
CID 70973027
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluoro-3-methoxybenzohydrazide
CID 166452044

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea (CID 110208558) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea is O=C(NNc1ccc(F)cc1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea?
The InChIKey is MPKIGWANDUSDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N4O/c14-10-5-7(13(16,17)18)6-19-11(10)20-12(23)22-21-9-3-1-8(15)2-4-9/h1-6,21H,(H2,19,20,22,23).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea has a molecular weight of 348.69 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-fluoroanilino)urea is sourced from PubChem (CID 110208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).