4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

C27H24F3N5O4 — CID 51136870

IUPAC4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(OC(F)(F)F)cc4)n3)cn2)cc1
InChIInChI=1S/C27H24F3N5O4/c1-37-20-11-6-18(7-12-20)25(36)32-23-13-8-19(15-31-23)24-33-26(39-34-24)22-3-2-14-35(22)16-17-4-9-21(10-5-17)38-27(28,29)30/h4-13,15,22H,2-3,14,16H2,1H3,(H,31,32,36)/t22-/m0/s1
InChIKeyJASYSLFMMOOZDB-QFIPXVFZSA-N
MW539.51 g/mol
LogP5.63
Rot. Bonds8

About 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 51136870) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
PubChem CID51136870
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(OC(F)(F)F)cc4)n3)cn2)cc1
InChIInChI=1S/C27H24F3N5O4/c1-37-20-11-6-18(7-12-20)25(36)32-23-13-8-19(15-31-23)24-33-26(39-34-24)22-3-2-14-35(22)16-17-4-9-21(10-5-17)38-27(28,29)30/h4-13,15,22H,2-3,14,16H2,1H3,(H,31,32,36)/t22-/m0/s1
InChIKeyJASYSLFMMOOZDB-QFIPXVFZSA-N
XLogP5.63
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (CID 51136870) is 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(OC(F)(F)F)cc4)n3)cn2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is JASYSLFMMOOZDB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-37-20-11-6-18(7-12-20)25(36)32-23-13-8-19(15-31-23)24-33-26(39-34-24)22-3-2-14-35(22)16-17-4-9-21(10-5-17)38-27(28,29)30/h4-13,15,22H,2-3,14,16H2,1H3,(H,31,32,36)/t22-/m0/s1.
What are the key properties of 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 539.51 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 51136870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).