(2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide

C18H23F3N4O2 — CID 176584887

IUPAC(2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide
SMILESCCc1nnc(-c2cccc(NC(=O)[C@H](CC(C)C)NCC(F)(F)F)c2)o1
InChIInChI=1S/C18H23F3N4O2/c1-4-15-24-25-17(27-15)12-6-5-7-13(9-12)23-16(26)14(8-11(2)3)22-10-18(19,20)21/h5-7,9,11,14,22H,4,8,10H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyMFERDFJCORYTJB-AWEZNQCLSA-N
MW384.40 g/mol
LogP3.80
Rot. Bonds8

About (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide

(2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide (PubChem CID 176584887) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide
PubChem CID176584887
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name(2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide
SMILESCCc1nnc(-c2cccc(NC(=O)[C@H](CC(C)C)NCC(F)(F)F)c2)o1
InChIInChI=1S/C18H23F3N4O2/c1-4-15-24-25-17(27-15)12-6-5-7-13(9-12)23-16(26)14(8-11(2)3)22-10-18(19,20)21/h5-7,9,11,14,22H,4,8,10H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyMFERDFJCORYTJB-AWEZNQCLSA-N
XLogP3.80
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 78427023
CID 78427023
N-{3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}acetamide
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2,3-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
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N-{3-[5-(3-Propionylamino-phenyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-propionamide
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N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]cyclopropanecarboxamide
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N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentanamide
CID 1803647
(S)-2-amino-N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574239
N-{[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine
CID 3727897
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylaniline
CID 4797349
N-cyclopropyl-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylamino]benzamide
CID 16296721
US10464911, Example 3
CID 126508324
US10464911, Example 23
CID 126508483

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide?
The IUPAC name of (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide (CID 176584887) is (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide.
What is the SMILES notation for (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide?
The canonical SMILES for (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide is CCc1nnc(-c2cccc(NC(=O)[C@H](CC(C)C)NCC(F)(F)F)c2)o1.
What is the InChIKey of (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide?
The InChIKey is MFERDFJCORYTJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-4-15-24-25-17(27-15)12-6-5-7-13(9-12)23-16(26)14(8-11(2)3)22-10-18(19,20)21/h5-7,9,11,14,22H,4,8,10H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide?
(2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide has a molecular weight of 384.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide is sourced from PubChem (CID 176584887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).