2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide

C25H27F7N2O2 — CID 22885703

IUPAC2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)[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/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(34(3)13-22(35)33-2)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3,(H,33,35)/t14-,20-,21+,23+/m1/s1
InChIKeyUHXQQBRUNHWYBZ-XGXIMLBESA-N
MW520.49 g/mol
LogP5.93
Rot. Bonds7

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

2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide (PubChem CID 22885703) 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]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide
PubChem CID22885703
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]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)[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/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(34(3)13-22(35)33-2)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3,(H,33,35)/t14-,20-,21+,23+/m1/s1
InChIKeyUHXQQBRUNHWYBZ-XGXIMLBESA-N
XLogP5.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.93
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]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide (CID 22885703) is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide is CNC(=O)CN(C)[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]-methylamino]-N-methylacetamide?
The InChIKey is UHXQQBRUNHWYBZ-XGXIMLBESA-N. The full InChI is InChI=1S/C25H27F7N2O2/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(34(3)13-22(35)33-2)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3,(H,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]-methylamino]-N-methylacetamide?
2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N-methylacetamide has a molecular weight of 520.49 g/mol, XLogP of 5.93, 7 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]-methylamino]-N-methylacetamide is sourced from PubChem (CID 22885703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).