2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide

C28H32F7N3O — CID 10460415

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc(F)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H32F7N3O/c29-23-6-4-5-20(16-23)25(38-11-7-24(8-12-38)37-9-2-1-3-10-37)18-36-26(39)15-19-13-21(27(30,31)32)17-22(14-19)28(33,34)35/h4-6,13-14,16-17,24-25H,1-3,7-12,15,18H2,(H,36,39)
InChIKeyAVTGCBVHVNCGHL-UHFFFAOYSA-N
MW559.57 g/mol
LogP6.21
Rot. Bonds7

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide (PubChem CID 10460415) has the molecular formula C28H32F7N3O and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
PubChem CID10460415
Molecular FormulaC28H32F7N3O
Molecular Weight559.57 g/mol
Exact Mass559.24
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc(F)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H32F7N3O/c29-23-6-4-5-20(16-23)25(38-11-7-24(8-12-38)37-9-2-1-3-10-37)18-36-26(39)15-19-13-21(27(30,31)32)17-22(14-19)28(33,34)35/h4-6,13-14,16-17,24-25H,1-3,7-12,15,18H2,(H,36,39)
InChIKeyAVTGCBVHVNCGHL-UHFFFAOYSA-N
XLogP6.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide (CID 10460415) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc(F)c1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide?
The InChIKey is AVTGCBVHVNCGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F7N3O/c29-23-6-4-5-20(16-23)25(38-11-7-24(8-12-38)37-9-2-1-3-10-37)18-36-26(39)15-19-13-21(27(30,31)32)17-22(14-19)28(33,34)35/h4-6,13-14,16-17,24-25H,1-3,7-12,15,18H2,(H,36,39).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide has a molecular weight of 559.57 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 10460415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).