1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea

C19H14ClF3N4O — CID 59708654

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
SMILESO=C(NNc1ccc(-c2ccncc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N4O/c20-17-6-5-15(11-16(17)19(21,22)23)25-18(28)27-26-14-3-1-12(2-4-14)13-7-9-24-10-8-13/h1-11,26H,(H2,25,27,28)
InChIKeyJQTGFWKUHGPEJI-UHFFFAOYSA-N
MW406.80 g/mol
LogP5.57
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea (PubChem CID 59708654) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
PubChem CID59708654
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
SMILESO=C(NNc1ccc(-c2ccncc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N4O/c20-17-6-5-15(11-16(17)19(21,22)23)25-18(28)27-26-14-3-1-12(2-4-14)13-7-9-24-10-8-13/h1-11,26H,(H2,25,27,28)
InChIKeyJQTGFWKUHGPEJI-UHFFFAOYSA-N
XLogP5.57
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.57
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

4-[4-chloro-3-(trifluoromethyl)phenyl]pyridine
CID 620912
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 142712062
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
CID 158424929
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea (CID 59708654) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea is O=C(NNc1ccc(-c2ccncc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea?
The InChIKey is JQTGFWKUHGPEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c20-17-6-5-15(11-16(17)19(21,22)23)25-18(28)27-26-14-3-1-12(2-4-14)13-7-9-24-10-8-13/h1-11,26H,(H2,25,27,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea has a molecular weight of 406.80 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea is sourced from PubChem (CID 59708654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).