2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide

C26H29F7N2O3 — CID 22885615

IUPAC2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H29F7N2O3/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)38-22-8-7-21(35(9-10-37-2)14-23(34)36)24(22)16-3-5-20(27)6-4-16/h3-6,11-13,15,21-22,24H,7-10,14H2,1-2H3,(H2,34,36)/t15-,21-,22+,24+/m1/s1
InChIKeyOYLSPKHKOGUFDA-LMIIYESCSA-N
MW550.52 g/mol
LogP5.69
Rot. Bonds10

About 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide

2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide (PubChem CID 22885615) has the molecular formula C26H29F7N2O3 and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide.

Molecular Properties

Compound Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide
PubChem CID22885615
Molecular FormulaC26H29F7N2O3
Molecular Weight550.52 g/mol
Exact Mass550.21
IUPAC Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H29F7N2O3/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)38-22-8-7-21(35(9-10-37-2)14-23(34)36)24(22)16-3-5-20(27)6-4-16/h3-6,11-13,15,21-22,24H,7-10,14H2,1-2H3,(H2,34,36)/t15-,21-,22+,24+/m1/s1
InChIKeyOYLSPKHKOGUFDA-LMIIYESCSA-N
XLogP5.69
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide?
The IUPAC name of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide (CID 22885615) is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide is COCCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide?
The InChIKey is OYLSPKHKOGUFDA-LMIIYESCSA-N. The full InChI is InChI=1S/C26H29F7N2O3/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)38-22-8-7-21(35(9-10-37-2)14-23(34)36)24(22)16-3-5-20(27)6-4-16/h3-6,11-13,15,21-22,24H,7-10,14H2,1-2H3,(H2,34,36)/t15-,21-,22+,24+/m1/s1.
What are the key properties of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide?
2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide has a molecular weight of 550.52 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 22885615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).