methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate

C29H24F3N3O3 — CID 58920993

IUPACmethyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)c1
InChIInChI=1S/C29H24F3N3O3/c1-38-26(36)21-11-7-14-24(17-21)34-27(37)35-28(25-15-5-6-16-33-25,19-20-9-3-2-4-10-20)22-12-8-13-23(18-22)29(30,31)32/h2-18H,19H2,1H3,(H2,34,35,37)
InChIKeyFVMVHIHAJSDNSG-UHFFFAOYSA-N
MW519.52 g/mol
LogP6.20
Rot. Bonds7

About methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate

methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate (PubChem CID 58920993) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
PubChem CID58920993
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Namemethyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)c1
InChIInChI=1S/C29H24F3N3O3/c1-38-26(36)21-11-7-14-24(17-21)34-27(37)35-28(25-15-5-6-16-33-25,19-20-9-3-2-4-10-20)22-12-8-13-23(18-22)29(30,31)32/h2-18H,19H2,1H3,(H2,34,35,37)
InChIKeyFVMVHIHAJSDNSG-UHFFFAOYSA-N
XLogP6.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
1-[3-(1,1-difluoroethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58920992
1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58921600
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
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920811
2-cyclopentyl-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921043
1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920604
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane
CID 143473684
1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea
CID 162604583
N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-1-en-2-ylpiperidine-4-carboxamide
CID 58921319

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate (CID 58920993) is methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)c1.
What is the InChIKey of methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate?
The InChIKey is FVMVHIHAJSDNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-38-26(36)21-11-7-14-24(17-21)34-27(37)35-28(25-15-5-6-16-33-25,19-20-9-3-2-4-10-20)22-12-8-13-23(18-22)29(30,31)32/h2-18H,19H2,1H3,(H2,34,35,37).
What are the key properties of methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate?
methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate has a molecular weight of 519.52 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate is sourced from PubChem (CID 58920993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).