(2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide

C20H18ClF4N3O5 — CID 175122991

IUPAC(2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CO[C@@H](C(=O)NCc2ccc(C(F)(F)F)cn2)CO1
InChIInChI=1S/C20H18ClF4N3O5/c21-14-4-3-13(5-15(14)22)31-9-17(29)28-18-10-32-16(8-33-18)19(30)27-7-12-2-1-11(6-26-12)20(23,24)25/h1-6,16,18H,7-10H2,(H,27,30)(H,28,29)/t16-,18-/m1/s1
InChIKeyIGLDABUFFKCVDA-SJLPKXTDSA-N
MW491.83 g/mol
LogP2.45
Rot. Bonds7

About (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide

(2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide (PubChem CID 175122991) has the molecular formula C20H18ClF4N3O5 and a molecular weight of 491.83 g/mol. Its IUPAC name is (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide
PubChem CID175122991
Molecular FormulaC20H18ClF4N3O5
Molecular Weight491.83 g/mol
Exact Mass491.09
IUPAC Name(2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CO[C@@H](C(=O)NCc2ccc(C(F)(F)F)cn2)CO1
InChIInChI=1S/C20H18ClF4N3O5/c21-14-4-3-13(5-15(14)22)31-9-17(29)28-18-10-32-16(8-33-18)19(30)27-7-12-2-1-11(6-26-12)20(23,24)25/h1-6,16,18H,7-10H2,(H,27,30)(H,28,29)/t16-,18-/m1/s1
InChIKeyIGLDABUFFKCVDA-SJLPKXTDSA-N
XLogP2.45
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.83
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]-N'-(2-hydroxyethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propanediamide
CID 166896199
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-ethenyl-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pentanamide
CID 166896206
(Z)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-formyl-5-[2-hydroxyethyl(methyl)amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pent-3-enamide
CID 170082964
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
CID 164785900
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 158023638
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
(2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]cyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254516
6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]cyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175524208
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxyethoxy]cyclobutyl]acetamide
CID 139517471
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide (CID 175122991) is (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CO[C@@H](C(=O)NCc2ccc(C(F)(F)F)cn2)CO1.
What is the InChIKey of (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is IGLDABUFFKCVDA-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H18ClF4N3O5/c21-14-4-3-13(5-15(14)22)31-9-17(29)28-18-10-32-16(8-33-18)19(30)27-7-12-2-1-11(6-26-12)20(23,24)25/h1-6,16,18H,7-10H2,(H,27,30)(H,28,29)/t16-,18-/m1/s1.
What are the key properties of (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide?
(2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 491.83 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 175122991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).