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

C27H24F3N5O3 — CID 51136893

IUPAC4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(C(F)(F)F)cc4)n3)cn2)cc1
InChIInChI=1S/C27H24F3N5O3/c1-37-21-11-6-18(7-12-21)25(36)32-23-13-8-19(15-31-23)24-33-26(38-34-24)22-3-2-14-35(22)16-17-4-9-20(10-5-17)27(28,29)30/h4-13,15,22H,2-3,14,16H2,1H3,(H,31,32,36)/t22-/m0/s1
InChIKeyKIVHAHCWEIVLIT-QFIPXVFZSA-N
MW523.52 g/mol
LogP5.75
Rot. Bonds7

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

4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 51136893) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
PubChem CID51136893
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Name4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(C(F)(F)F)cc4)n3)cn2)cc1
InChIInChI=1S/C27H24F3N5O3/c1-37-21-11-6-18(7-12-21)25(36)32-23-13-8-19(15-31-23)24-33-26(38-34-24)22-3-2-14-35(22)16-17-4-9-20(10-5-17)27(28,29)30/h4-13,15,22H,2-3,14,16H2,1H3,(H,31,32,36)/t22-/m0/s1
InChIKeyKIVHAHCWEIVLIT-QFIPXVFZSA-N
XLogP5.75
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (CID 51136893) is 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(C(F)(F)F)cc4)n3)cn2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is KIVHAHCWEIVLIT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-37-21-11-6-18(7-12-21)25(36)32-23-13-8-19(15-31-23)24-33-26(38-34-24)22-3-2-14-35(22)16-17-4-9-20(10-5-17)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-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 523.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 51136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).