N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C28H27F4N3O3 — CID 123644141

IUPACN-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(CCCc1ccnc(C(F)(F)F)c1)CCCc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C28H27F4N3O3/c29-23-15-18(3-1-5-21(36)6-2-4-19-11-13-33-25(16-19)28(30,31)32)7-10-24(23)38-22-12-14-34-26(17-22)35-27(37)20-8-9-20/h7,10-17,20H,1-6,8-9H2,(H,34,35,37)
InChIKeyBOKOARJFVANPNW-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.69
Rot. Bonds12

About N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 123644141) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID123644141
Molecular FormulaC28H27F4N3O3
Molecular Weight529.53 g/mol
Exact Mass529.20
IUPAC NameN-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(CCCc1ccnc(C(F)(F)F)c1)CCCc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C28H27F4N3O3/c29-23-15-18(3-1-5-21(36)6-2-4-19-11-13-33-25(16-19)28(30,31)32)7-10-24(23)38-22-12-14-34-26(17-22)35-27(37)20-8-9-20/h7,10-17,20H,1-6,8-9H2,(H,34,35,37)
InChIKeyBOKOARJFVANPNW-UHFFFAOYSA-N
XLogP6.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 123174227
N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158140478
N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 153026599
N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 161070346
N-[4-[4-[3-[3-(1-cyclopropylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 147284415
N-[4-[3-fluoro-4-[3-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 147855444
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[4-[3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-oxopropyl]-2-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 146772421
ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 118233511
N-[4-[4-[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 152963716
N-[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158668032

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 123644141) is N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is O=C(CCCc1ccnc(C(F)(F)F)c1)CCCc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1.
What is the InChIKey of N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is BOKOARJFVANPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c29-23-15-18(3-1-5-21(36)6-2-4-19-11-13-33-25(16-19)28(30,31)32)7-10-24(23)38-22-12-14-34-26(17-22)35-27(37)20-8-9-20/h7,10-17,20H,1-6,8-9H2,(H,34,35,37).
What are the key properties of N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 529.53 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 123644141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).