(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

C22H18ClF4N3O5 — CID 170342532

IUPAC(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1CC[C@H](c2nc3ccc(C(F)(F)F)cc3o2)N(C(=O)O)C1
InChIInChI=1S/C22H18ClF4N3O5/c23-14-4-3-13(8-15(14)24)34-10-19(31)28-12-2-6-17(30(9-12)21(32)33)20-29-16-5-1-11(22(25,26)27)7-18(16)35-20/h1,3-5,7-8,12,17H,2,6,9-10H2,(H,28,31)(H,32,33)/t12?,17-/m1/s1
InChIKeyLNUBQGHDMQZKCR-RGUGMKFQSA-N
MW515.85 g/mol
LogP5.02
Rot. Bonds5

About (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 170342532) has the molecular formula C22H18ClF4N3O5 and a molecular weight of 515.85 g/mol. Its IUPAC name is (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID170342532
Molecular FormulaC22H18ClF4N3O5
Molecular Weight515.85 g/mol
Exact Mass515.09
IUPAC Name(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1CC[C@H](c2nc3ccc(C(F)(F)F)cc3o2)N(C(=O)O)C1
InChIInChI=1S/C22H18ClF4N3O5/c23-14-4-3-13(8-15(14)24)34-10-19(31)28-12-2-6-17(30(9-12)21(32)33)20-29-16-5-1-11(22(25,26)27)7-18(16)35-20/h1,3-5,7-8,12,17H,2,6,9-10H2,(H,28,31)(H,32,33)/t12?,17-/m1/s1
InChIKeyLNUBQGHDMQZKCR-RGUGMKFQSA-N
XLogP5.02
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.85
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]piperidin-3-yl]acetamide
CID 169220644
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263530
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 175510690
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 163263586
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]acetamide
CID 165399649
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175510724
2-(4-chloro-3-fluorophenoxy)-N-[4-[4-[3-(trifluoromethoxy)cyclobutyl]imidazol-1-yl]cyclohexyl]acetamide
CID 167408969
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide
CID 175510721
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
tert-butyl (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263486

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (CID 170342532) is (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is O=C(COc1ccc(Cl)c(F)c1)NC1CC[C@H](c2nc3ccc(C(F)(F)F)cc3o2)N(C(=O)O)C1.
What is the InChIKey of (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is LNUBQGHDMQZKCR-RGUGMKFQSA-N. The full InChI is InChI=1S/C22H18ClF4N3O5/c23-14-4-3-13(8-15(14)24)34-10-19(31)28-12-2-6-17(30(9-12)21(32)33)20-29-16-5-1-11(22(25,26)27)7-18(16)35-20/h1,3-5,7-8,12,17H,2,6,9-10H2,(H,28,31)(H,32,33)/t12?,17-/m1/s1.
What are the key properties of (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 515.85 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170342532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).