1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea

C27H21BrF3N3O — CID 58920809

IUPAC1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Br)cn1
InChIInChI=1S/C27H21BrF3N3O/c28-22-14-15-24(32-18-22)26(17-19-8-3-1-4-9-19,20-10-7-11-21(16-20)27(29,30)31)34-25(35)33-23-12-5-2-6-13-23/h1-16,18H,17H2,(H2,33,34,35)
InChIKeyLPLOEWOQQSNKCM-UHFFFAOYSA-N
MW540.38 g/mol
LogP7.17
Rot. Bonds6

About 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea

1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea (PubChem CID 58920809) has the molecular formula C27H21BrF3N3O and a molecular weight of 540.38 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
PubChem CID58920809
Molecular FormulaC27H21BrF3N3O
Molecular Weight540.38 g/mol
Exact Mass539.08
IUPAC Name1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Br)cn1
InChIInChI=1S/C27H21BrF3N3O/c28-22-14-15-24(32-18-22)26(17-19-8-3-1-4-9-19,20-10-7-11-21(16-20)27(29,30)31)34-25(35)33-23-12-5-2-6-13-23/h1-16,18H,17H2,(H2,33,34,35)
InChIKeyLPLOEWOQQSNKCM-UHFFFAOYSA-N
XLogP7.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920604
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea
CID 143473137
1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920941
1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58921600
methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
CID 58920993
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
1-[3-(1,1-difluoroethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58920992
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 58920064
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 58921476
4-[[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
CID 88974944

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?
The IUPAC name of 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea (CID 58920809) is 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea is O=C(Nc1ccccc1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Br)cn1.
What is the InChIKey of 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?
The InChIKey is LPLOEWOQQSNKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF3N3O/c28-22-14-15-24(32-18-22)26(17-19-8-3-1-4-9-19,20-10-7-11-21(16-20)27(29,30)31)34-25(35)33-23-12-5-2-6-13-23/h1-16,18H,17H2,(H2,33,34,35).
What are the key properties of 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea?
1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea has a molecular weight of 540.38 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea is sourced from PubChem (CID 58920809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).