1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea

C27H18ClF6N3O — CID 58920158

IUPAC1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1F)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H18ClF6N3O/c28-19-9-12-22(35-15-19)26(14-16-5-2-1-3-6-16,17-7-4-8-18(13-17)27(32,33)34)37-25(38)36-21-11-10-20(29)23(30)24(21)31/h1-13,15H,14H2,(H2,36,37,38)
InChIKeyVYADINPUYRSDDY-UHFFFAOYSA-N
MW549.90 g/mol
LogP7.48
Rot. Bonds6

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 58920158) has the molecular formula C27H18ClF6N3O and a molecular weight of 549.90 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID58920158
Molecular FormulaC27H18ClF6N3O
Molecular Weight549.90 g/mol
Exact Mass549.10
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1F)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H18ClF6N3O/c28-19-9-12-22(35-15-19)26(14-16-5-2-1-3-6-16,17-7-4-8-18(13-17)27(32,33)34)37-25(38)36-21-11-10-20(29)23(30)24(21)31/h1-13,15H,14H2,(H2,36,37,38)
InChIKeyVYADINPUYRSDDY-UHFFFAOYSA-N
XLogP7.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea (CID 58920158) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1F)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is VYADINPUYRSDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF6N3O/c28-19-9-12-22(35-15-19)26(14-16-5-2-1-3-6-16,17-7-4-8-18(13-17)27(32,33)34)37-25(38)36-21-11-10-20(29)23(30)24(21)31/h1-13,15H,14H2,(H2,36,37,38).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea?
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 549.90 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 58920158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).