2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide

C19H21ClF4N4O4 — CID 155234829

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](c2nnc(OCCCC(F)(F)F)o2)NC1
InChIInChI=1S/C19H21ClF4N4O4/c20-13-4-3-12(8-14(13)21)31-10-16(29)26-11-2-5-15(25-9-11)17-27-28-18(32-17)30-7-1-6-19(22,23)24/h3-4,8,11,15,25H,1-2,5-7,9-10H2,(H,26,29)/t11-,15+/m0/s1
InChIKeyGGBVEQCAGKSLEP-XHDPSFHLSA-N
MW480.85 g/mol
LogP3.57
Rot. Bonds9

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide (PubChem CID 155234829) has the molecular formula C19H21ClF4N4O4 and a molecular weight of 480.85 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
PubChem CID155234829
Molecular FormulaC19H21ClF4N4O4
Molecular Weight480.85 g/mol
Exact Mass480.12
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](c2nnc(OCCCC(F)(F)F)o2)NC1
InChIInChI=1S/C19H21ClF4N4O4/c20-13-4-3-12(8-14(13)21)31-10-16(29)26-11-2-5-15(25-9-11)17-27-28-18(32-17)30-7-1-6-19(22,23)24/h3-4,8,11,15,25H,1-2,5-7,9-10H2,(H,26,29)/t11-,15+/m0/s1
InChIKeyGGBVEQCAGKSLEP-XHDPSFHLSA-N
XLogP3.57
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(2-cyclobutyloxyethoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 162689786
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-[(2,2-difluorocyclopropyl)methoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234692
2-[3-chloro-4-(difluoromethyl)phenoxy]-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234235
2-[3-methoxy-4-(trifluoromethyl)phenoxy]-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234076
tert-butyl (2R,5S)-5-[[2-(4-chloro-2-fluorophenoxy)acetyl]amino]-2-[5-(3,3,3-trifluoropropoxy)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate;2-[3-methoxy-4-(trifluoromethyl)phenoxy]-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 175746323
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]piperidin-3-yl]acetamide
CID 169220644
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]acetamide
CID 165399649
4-chloro-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]benzamide
CID 163263691
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-(trifluoromethoxy)propyl]piperidine-2-carboxamide
CID 175510803
7-chloro-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]-2H-chromene-3-carboxamide
CID 169101514
(2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-2-pyridinyl]piperidine-2-carboxamide
CID 163263500
N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 164975573

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide (CID 155234829) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](c2nnc(OCCCC(F)(F)F)o2)NC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
The InChIKey is GGBVEQCAGKSLEP-XHDPSFHLSA-N. The full InChI is InChI=1S/C19H21ClF4N4O4/c20-13-4-3-12(8-14(13)21)31-10-16(29)26-11-2-5-15(25-9-11)17-27-28-18(32-17)30-7-1-6-19(22,23)24/h3-4,8,11,15,25H,1-2,5-7,9-10H2,(H,26,29)/t11-,15+/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide has a molecular weight of 480.85 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-(4,4,4-trifluorobutoxy)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 155234829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).