1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

C22H15Cl2F6N3O — CID 89310617

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C22H15Cl2F6N3O/c23-15-8-5-13(17(24)10-15)11-32-20(34)33-18(12-3-6-14(7-4-12)21(25,26)27)19-16(22(28,29)30)2-1-9-31-19/h1-10,18H,11H2,(H2,32,33,34)
InChIKeyZOLURAWNSGWXAK-UHFFFAOYSA-N
MW522.28 g/mol
LogP7.01
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 89310617) has the molecular formula C22H15Cl2F6N3O and a molecular weight of 522.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
PubChem CID89310617
Molecular FormulaC22H15Cl2F6N3O
Molecular Weight522.28 g/mol
Exact Mass521.05
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C22H15Cl2F6N3O/c23-15-8-5-13(17(24)10-15)11-32-20(34)33-18(12-3-6-14(7-4-12)21(25,26)27)19-16(22(28,29)30)2-1-9-31-19/h1-10,18H,11H2,(H2,32,33,34)
InChIKeyZOLURAWNSGWXAK-UHFFFAOYSA-N
XLogP7.01
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.28
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 89310617) is 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is O=C(NCc1ccc(Cl)cc1Cl)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The InChIKey is ZOLURAWNSGWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F6N3O/c23-15-8-5-13(17(24)10-15)11-32-20(34)33-18(12-3-6-14(7-4-12)21(25,26)27)19-16(22(28,29)30)2-1-9-31-19/h1-10,18H,11H2,(H2,32,33,34).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 522.28 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 89310617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).