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

C25H27F7N2O2 — CID 22885698

IUPAC2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide
SMILESCCN(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/C25H27F7N2O2/c1-3-34(13-22(33)35)20-8-9-21(23(20)15-4-6-19(26)7-5-15)36-14(2)16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h4-7,10-12,14,20-21,23H,3,8-9,13H2,1-2H3,(H2,33,35)/t14-,20-,21+,23+/m1/s1
InChIKeyUPEIBXKUEROVRV-XGXIMLBESA-N
MW520.49 g/mol
LogP6.06
Rot. Bonds8

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

2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide (PubChem CID 22885698) has the molecular formula C25H27F7N2O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide.

Molecular Properties

Compound Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide
PubChem CID22885698
Molecular FormulaC25H27F7N2O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide
SMILESCCN(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/C25H27F7N2O2/c1-3-34(13-22(33)35)20-8-9-21(23(20)15-4-6-19(26)7-5-15)36-14(2)16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h4-7,10-12,14,20-21,23H,3,8-9,13H2,1-2H3,(H2,33,35)/t14-,20-,21+,23+/m1/s1
InChIKeyUPEIBXKUEROVRV-XGXIMLBESA-N
XLogP6.06
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-ethylamino]acetamide?
The IUPAC name of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide (CID 22885698) is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide.
What is the SMILES notation for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide?
The canonical SMILES for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide is CCN(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]-ethylamino]acetamide?
The InChIKey is UPEIBXKUEROVRV-XGXIMLBESA-N. The full InChI is InChI=1S/C25H27F7N2O2/c1-3-34(13-22(33)35)20-8-9-21(23(20)15-4-6-19(26)7-5-15)36-14(2)16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h4-7,10-12,14,20-21,23H,3,8-9,13H2,1-2H3,(H2,33,35)/t14-,20-,21+,23+/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]-ethylamino]acetamide?
2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-ethylamino]acetamide has a molecular weight of 520.49 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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]-ethylamino]acetamide is sourced from PubChem (CID 22885698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).