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

C28H31F7N2O3 — CID 87979494

IUPAC1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one
SMILESCCN1CCN(C[C@@H]2CCO[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C28H31F7N2O3/c1-3-36-9-10-37(24(38)16-36)15-19-8-11-39-26(25(19)18-4-6-23(29)7-5-18)40-17(2)20-12-21(27(30,31)32)14-22(13-20)28(33,34)35/h4-7,12-14,17,19,25-26H,3,8-11,15-16H2,1-2H3/t17-,19+,25?,26-/m1/s1
InChIKeyDZGWFLFSDHBGJI-CNQOIVBGSA-N
MW576.55 g/mol
LogP6.25
Rot. Bonds7

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

1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one (PubChem CID 87979494) has the molecular formula C28H31F7N2O3 and a molecular weight of 576.55 g/mol. Its IUPAC name is 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one
PubChem CID87979494
Molecular FormulaC28H31F7N2O3
Molecular Weight576.55 g/mol
Exact Mass576.22
IUPAC Name1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one
SMILESCCN1CCN(C[C@@H]2CCO[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C28H31F7N2O3/c1-3-36-9-10-37(24(38)16-36)15-19-8-11-39-26(25(19)18-4-6-23(29)7-5-18)40-17(2)20-12-21(27(30,31)32)14-22(13-20)28(33,34)35/h4-7,12-14,17,19,25-26H,3,8-11,15-16H2,1-2H3/t17-,19+,25?,26-/m1/s1
InChIKeyDZGWFLFSDHBGJI-CNQOIVBGSA-N
XLogP6.25
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 ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one?
The IUPAC name of 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) is 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one.
What is the SMILES notation for 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one?
The canonical SMILES for 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one is CCN1CCN(C[C@@H]2CCO[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccc(F)cc2)C(=O)C1.
What is the InChIKey of 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one?
The InChIKey is DZGWFLFSDHBGJI-CNQOIVBGSA-N. The full InChI is InChI=1S/C28H31F7N2O3/c1-3-36-9-10-37(24(38)16-36)15-19-8-11-39-26(25(19)18-4-6-23(29)7-5-18)40-17(2)20-12-21(27(30,31)32)14-22(13-20)28(33,34)35/h4-7,12-14,17,19,25-26H,3,8-11,15-16H2,1-2H3/t17-,19+,25?,26-/m1/s1.
What are the key properties of 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one?
1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one has a molecular weight of 576.55 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-4-ethylpiperazin-2-one is sourced from PubChem (CID 87979494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).