2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide

C23H25F6N3O2 — CID 20811360

IUPAC2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C23H25F6N3O2/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-34-15-20(17-4-2-1-3-5-17)32-8-6-31(7-9-32)13-21(30)33/h1-5,10-12,20H,6-9,13-15H2,(H2,30,33)/t20-/m1/s1
InChIKeySQNYJTSIWKBHBD-HXUWFJFHSA-N
MW489.46 g/mol
LogP4.09
Rot. Bonds8

About 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide

2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide (PubChem CID 20811360) has the molecular formula C23H25F6N3O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide
PubChem CID20811360
Molecular FormulaC23H25F6N3O2
Molecular Weight489.46 g/mol
Exact Mass489.19
IUPAC Name2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C23H25F6N3O2/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-34-15-20(17-4-2-1-3-5-17)32-8-6-31(7-9-32)13-21(30)33/h1-5,10-12,20H,6-9,13-15H2,(H2,30,33)/t20-/m1/s1
InChIKeySQNYJTSIWKBHBD-HXUWFJFHSA-N
XLogP4.09
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide (CID 20811360) is 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide is NC(=O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide?
The InChIKey is SQNYJTSIWKBHBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25F6N3O2/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-34-15-20(17-4-2-1-3-5-17)32-8-6-31(7-9-32)13-21(30)33/h1-5,10-12,20H,6-9,13-15H2,(H2,30,33)/t20-/m1/s1.
What are the key properties of 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide?
2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide has a molecular weight of 489.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 20811360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).