2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C20H20F5N3O2 — CID 91668753

IUPAC2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H20F5N3O2/c1-12(26-19(29)18(21)22)13-5-7-14(8-6-13)30-15-9-10-28(11-15)17-4-2-3-16(27-17)20(23,24)25/h2-8,12,15,18H,9-11H2,1H3,(H,26,29)/t12-,15?/m0/s1
InChIKeyIURMCPJTERHDBJ-SFVWDYPZSA-N
MW429.39 g/mol
LogP4.20
Rot. Bonds6

About 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668753) has the molecular formula C20H20F5N3O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668753
Molecular FormulaC20H20F5N3O2
Molecular Weight429.39 g/mol
Exact Mass429.15
IUPAC Name2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H20F5N3O2/c1-12(26-19(29)18(21)22)13-5-7-14(8-6-13)30-15-9-10-28(11-15)17-4-2-3-16(27-17)20(23,24)25/h2-8,12,15,18H,9-11H2,1H3,(H,26,29)/t12-,15?/m0/s1
InChIKeyIURMCPJTERHDBJ-SFVWDYPZSA-N
XLogP4.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668753) is 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is C[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is IURMCPJTERHDBJ-SFVWDYPZSA-N. The full InChI is InChI=1S/C20H20F5N3O2/c1-12(26-19(29)18(21)22)13-5-7-14(8-6-13)30-15-9-10-28(11-15)17-4-2-3-16(27-17)20(23,24)25/h2-8,12,15,18H,9-11H2,1H3,(H,26,29)/t12-,15?/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 429.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).