1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea

C27H21ClF3N3O — CID 143473588

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC(Cc1ccccc1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C27H21ClF3N3O/c28-23-15-14-21(17-22(23)27(29,30)31)33-25(35)34-26(20-11-5-2-6-12-20,24-13-7-8-16-32-24)18-19-9-3-1-4-10-19/h1-17H,18H2,(H2,33,34,35)
InChIKeySJDLCDDMGCQYFU-UHFFFAOYSA-N
MW495.93 g/mol
LogP7.06
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea (PubChem CID 143473588) has the molecular formula C27H21ClF3N3O and a molecular weight of 495.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
PubChem CID143473588
Molecular FormulaC27H21ClF3N3O
Molecular Weight495.93 g/mol
Exact Mass495.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC(Cc1ccccc1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C27H21ClF3N3O/c28-23-15-14-21(17-22(23)27(29,30)31)33-25(35)34-26(20-11-5-2-6-12-20,24-13-7-8-16-32-24)18-19-9-3-1-4-10-19/h1-17H,18H2,(H2,33,34,35)
InChIKeySJDLCDDMGCQYFU-UHFFFAOYSA-N
XLogP7.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1,1-difluoroethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58920992
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane
CID 143473684
1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
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-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920811
1-cyclopentyl-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58921712
1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 58919948
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea
CID 162604583
2-cyclopentyl-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921043
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea (CID 143473588) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC(Cc1ccccc1)(c1ccccc1)c1ccccn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea?
The InChIKey is SJDLCDDMGCQYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O/c28-23-15-14-21(17-22(23)27(29,30)31)33-25(35)34-26(20-11-5-2-6-12-20,24-13-7-8-16-32-24)18-19-9-3-1-4-10-19/h1-17H,18H2,(H2,33,34,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea has a molecular weight of 495.93 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea is sourced from PubChem (CID 143473588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).