4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one

C27H29F7N2O3 — CID 87980922

IUPAC4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one
SMILESC[C@@H](O[C@H]1OCC[C@H](CN2CCN(C)C(=O)C2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O3/c1-16(19-11-20(26(29,30)31)13-21(12-19)27(32,33)34)39-25-24(17-3-5-22(28)6-4-17)18(7-10-38-25)14-36-9-8-35(2)23(37)15-36/h3-6,11-13,16,18,24-25H,7-10,14-15H2,1-2H3/t16-,18-,24?,25-/m1/s1
InChIKeyYQAPNOQUDACARM-UZAGWWACSA-N
MW562.53 g/mol
LogP5.86
Rot. Bonds6

About 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one

4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one (PubChem CID 87980922) has the molecular formula C27H29F7N2O3 and a molecular weight of 562.53 g/mol. Its IUPAC name is 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one
PubChem CID87980922
Molecular FormulaC27H29F7N2O3
Molecular Weight562.53 g/mol
Exact Mass562.21
IUPAC Name4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one
SMILESC[C@@H](O[C@H]1OCC[C@H](CN2CCN(C)C(=O)C2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O3/c1-16(19-11-20(26(29,30)31)13-21(12-19)27(32,33)34)39-25-24(17-3-5-22(28)6-4-17)18(7-10-38-25)14-36-9-8-35(2)23(37)15-36/h3-6,11-13,16,18,24-25H,7-10,14-15H2,1-2H3/t16-,18-,24?,25-/m1/s1
InChIKeyYQAPNOQUDACARM-UZAGWWACSA-N
XLogP5.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one with MolForge

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Related Compounds

1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one
CID 87979494
1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride
CID 87979537
1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
CID 22885687
ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
CID 18419690
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazolidin-3-one
CID 10280285
8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol
CID 10327249
4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
CID 85046351
1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
CID 10207757
[(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol
CID 86627829
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141
2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
CID 18419669
3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane
CID 143854211

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one (CID 87980922) is 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one is C[C@@H](O[C@H]1OCC[C@H](CN2CCN(C)C(=O)C2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one?
The InChIKey is YQAPNOQUDACARM-UZAGWWACSA-N. The full InChI is InChI=1S/C27H29F7N2O3/c1-16(19-11-20(26(29,30)31)13-21(12-19)27(32,33)34)39-25-24(17-3-5-22(28)6-4-17)18(7-10-38-25)14-36-9-8-35(2)23(37)15-36/h3-6,11-13,16,18,24-25H,7-10,14-15H2,1-2H3/t16-,18-,24?,25-/m1/s1.
What are the key properties of 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one?
4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one has a molecular weight of 562.53 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 87980922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).