1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H14F3N3O — CID 2822471

IUPAC1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cncc(C#Cc2ccccc2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)17-7-4-8-18(12-17)26-20(28)27-19-11-16(13-25-14-19)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H2,26,27,28)
InChIKeyMKTRBQZKPDVZSY-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.14
Rot. Bonds2

About 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2822471) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2822471
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cncc(C#Cc2ccccc2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)17-7-4-8-18(12-17)26-20(28)27-19-11-16(13-25-14-19)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H2,26,27,28)
InChIKeyMKTRBQZKPDVZSY-UHFFFAOYSA-N
XLogP5.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate
CID 67047779
2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2822421
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 87612797
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2822471) is 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cncc(C#Cc2ccccc2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MKTRBQZKPDVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-21(23,24)17-7-4-8-18(12-17)26-20(28)27-19-11-16(13-25-14-19)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H2,26,27,28).
What are the key properties of 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 381.36 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2822471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).