N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

C27H25F4N3O3 — CID 153026599

IUPACN-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCC(N)c1cc(CC(=O)Cc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F4N3O3/c1-15(32)19-8-17(9-20(13-19)27(29,30)31)11-21(35)10-16-2-5-24(23(28)12-16)37-22-6-7-33-25(14-22)34-26(36)18-3-4-18/h2,5-9,12-15,18H,3-4,10-11,32H2,1H3,(H,33,34,36)
InChIKeyVCZFIPXDVRFLBA-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.75
Rot. Bonds9

About N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 153026599) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID153026599
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC NameN-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCC(N)c1cc(CC(=O)Cc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F4N3O3/c1-15(32)19-8-17(9-20(13-19)27(29,30)31)11-21(35)10-16-2-5-24(23(28)12-16)37-22-6-7-33-25(14-22)34-26(36)18-3-4-18/h2,5-9,12-15,18H,3-4,10-11,32H2,1H3,(H,33,34,36)
InChIKeyVCZFIPXDVRFLBA-UHFFFAOYSA-N
XLogP5.75
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 153026599) is N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is CC(N)c1cc(CC(=O)Cc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is VCZFIPXDVRFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-15(32)19-8-17(9-20(13-19)27(29,30)31)11-21(35)10-16-2-5-24(23(28)12-16)37-22-6-7-33-25(14-22)34-26(36)18-3-4-18/h2,5-9,12-15,18H,3-4,10-11,32H2,1H3,(H,33,34,36).
What are the key properties of N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 515.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 153026599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).