N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide

C21H22F3N3O2 — CID 123160138

IUPACN-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide
SMILESC=C(NC(=O)CC)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H22F3N3O2/c1-3-20(28)25-14(2)15-7-9-16(10-8-15)29-17-11-12-27(13-17)19-6-4-5-18(26-19)21(22,23)24/h4-10,17H,2-3,11-13H2,1H3,(H,25,28)
InChIKeyAJIKJARUACAUQB-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.26
Rot. Bonds6

About N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide

N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide (PubChem CID 123160138) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide
PubChem CID123160138
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide
SMILESC=C(NC(=O)CC)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H22F3N3O2/c1-3-20(28)25-14(2)15-7-9-16(10-8-15)29-17-11-12-27(13-17)19-6-4-5-18(26-19)21(22,23)24/h4-10,17H,2-3,11-13H2,1H3,(H,25,28)
InChIKeyAJIKJARUACAUQB-UHFFFAOYSA-N
XLogP4.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide?
The IUPAC name of N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide (CID 123160138) is N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide.
What is the SMILES notation for N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide?
The canonical SMILES for N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide is C=C(NC(=O)CC)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide?
The InChIKey is AJIKJARUACAUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-3-20(28)25-14(2)15-7-9-16(10-8-15)29-17-11-12-27(13-17)19-6-4-5-18(26-19)21(22,23)24/h4-10,17H,2-3,11-13H2,1H3,(H,25,28).
What are the key properties of N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide?
N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide has a molecular weight of 405.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]propanamide is sourced from PubChem (CID 123160138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).