1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C28H21F3N4O — CID 58921600

IUPAC1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESN#Cc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)cc1
InChIInChI=1S/C28H21F3N4O/c29-28(30,31)23-10-6-9-22(17-23)27(25-11-4-5-16-33-25,18-20-7-2-1-3-8-20)35-26(36)34-24-14-12-21(19-32)13-15-24/h1-17H,18H2,(H2,34,35,36)
InChIKeyMHGFJYXWIHHXOT-UHFFFAOYSA-N
MW486.50 g/mol
LogP6.28
Rot. Bonds6

About 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 58921600) has the molecular formula C28H21F3N4O and a molecular weight of 486.50 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID58921600
Molecular FormulaC28H21F3N4O
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESN#Cc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)cc1
InChIInChI=1S/C28H21F3N4O/c29-28(30,31)23-10-6-9-22(17-23)27(25-11-4-5-16-33-25,18-20-7-2-1-3-8-20)35-26(36)34-24-14-12-21(19-32)13-15-24/h1-17H,18H2,(H2,34,35,36)
InChIKeyMHGFJYXWIHHXOT-UHFFFAOYSA-N
XLogP6.28
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
CID 58920642
1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
CID 58920993
1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920604
1-[3-(1,1-difluoroethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58920992
1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 58919948
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 143473588
1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 58920809
2-cyclopentyl-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921043
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920811
1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea
CID 162604583
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane
CID 143473684

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 58921600) is 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is N#Cc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is MHGFJYXWIHHXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O/c29-28(30,31)23-10-6-9-22(17-23)27(25-11-4-5-16-33-25,18-20-7-2-1-3-8-20)35-26(36)34-24-14-12-21(19-32)13-15-24/h1-17H,18H2,(H2,34,35,36).
What are the key properties of 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 486.50 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 58921600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).