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

C28H31F7N2O3 — CID 22885704

IUPAC2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N2O3/c1-17(19-13-20(27(30,31)32)15-21(14-19)28(33,34)35)40-24-8-7-23(26(24)18-3-5-22(29)6-4-18)36(2)16-25(38)37-9-11-39-12-10-37/h3-6,13-15,17,23-24,26H,7-12,16H2,1-2H3/t17-,23-,24+,26+/m1/s1
InChIKeyBBCKQZTZCGMHOM-NUYCEAJWSA-N
MW576.55 g/mol
LogP6.05
Rot. Bonds7

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

2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone (PubChem CID 22885704) has the molecular formula C28H31F7N2O3 and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone
PubChem CID22885704
Molecular FormulaC28H31F7N2O3
Molecular Weight576.55 g/mol
Exact Mass576.22
IUPAC Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N2O3/c1-17(19-13-20(27(30,31)32)15-21(14-19)28(33,34)35)40-24-8-7-23(26(24)18-3-5-22(29)6-4-18)36(2)16-25(38)37-9-11-39-12-10-37/h3-6,13-15,17,23-24,26H,7-12,16H2,1-2H3/t17-,23-,24+,26+/m1/s1
InChIKeyBBCKQZTZCGMHOM-NUYCEAJWSA-N
XLogP6.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone with MolForge

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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]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone (CID 22885704) is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone is C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone?
The InChIKey is BBCKQZTZCGMHOM-NUYCEAJWSA-N. The full InChI is InChI=1S/C28H31F7N2O3/c1-17(19-13-20(27(30,31)32)15-21(14-19)28(33,34)35)40-24-8-7-23(26(24)18-3-5-22(29)6-4-18)36(2)16-25(38)37-9-11-39-12-10-37/h3-6,13-15,17,23-24,26H,7-12,16H2,1-2H3/t17-,23-,24+,26+/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]-1-morpholin-4-ylethanone?
2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-1-morpholin-4-ylethanone has a molecular weight of 576.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 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]-methylamino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 22885704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).