2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide

C19H21ClF4N2O5 — CID 164785900

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](C(=O)N2CCC(OC(F)(F)F)C2)OC1
InChIInChI=1S/C19H21ClF4N2O5/c20-14-3-2-12(7-15(14)21)29-10-17(27)25-11-1-4-16(30-9-11)18(28)26-6-5-13(8-26)31-19(22,23)24/h2-3,7,11,13,16H,1,4-6,8-10H2,(H,25,27)/t11-,13?,16+/m0/s1
InChIKeyZWUPXBYQQUCFJU-VKCPWKDNSA-N
MW468.83 g/mol
LogP2.66
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide (PubChem CID 164785900) has the molecular formula C19H21ClF4N2O5 and a molecular weight of 468.83 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
PubChem CID164785900
Molecular FormulaC19H21ClF4N2O5
Molecular Weight468.83 g/mol
Exact Mass468.11
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](C(=O)N2CCC(OC(F)(F)F)C2)OC1
InChIInChI=1S/C19H21ClF4N2O5/c20-14-3-2-12(7-15(14)21)29-10-17(27)25-11-1-4-16(30-9-11)18(28)26-6-5-13(8-26)31-19(22,23)24/h2-3,7,11,13,16H,1,4-6,8-10H2,(H,25,27)/t11-,13?,16+/m0/s1
InChIKeyZWUPXBYQQUCFJU-VKCPWKDNSA-N
XLogP2.66
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.83
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]acetamide
CID 139517499
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxyethoxy]cyclobutyl]acetamide
CID 139517471
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
2-(4-chloro-3-fluorophenoxy)-N-[4-[4-[3-(trifluoromethoxy)cyclobutyl]imidazol-1-yl]cyclohexyl]acetamide
CID 167408969
2-(4-chloro-3-fluorophenoxy)-N-[1-(2-cyclobutyloxyacetyl)piperidin-4-yl]acetamide
CID 139517542
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide
CID 169019072
N-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 146457725
2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide
CID 163994338
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide
CID 167345608

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide (CID 164785900) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](C(=O)N2CCC(OC(F)(F)F)C2)OC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide?
The InChIKey is ZWUPXBYQQUCFJU-VKCPWKDNSA-N. The full InChI is InChI=1S/C19H21ClF4N2O5/c20-14-3-2-12(7-15(14)21)29-10-17(27)25-11-1-4-16(30-9-11)18(28)26-6-5-13(8-26)31-19(22,23)24/h2-3,7,11,13,16H,1,4-6,8-10H2,(H,25,27)/t11-,13?,16+/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide has a molecular weight of 468.83 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide is sourced from PubChem (CID 164785900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).