1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone

C21H37F3N2O — CID 134480791

IUPAC1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)(C)CCC(C)C2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H37F3N2O/c1-16(18-6-11-25(12-7-18)15-21(22,23)24)5-10-20(3,4)19-8-13-26(14-9-19)17(2)27/h16,18-19H,5-15H2,1-4H3
InChIKeyPKAXIVVWRNUWQV-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone

1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone (PubChem CID 134480791) has the molecular formula C21H37F3N2O and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone
PubChem CID134480791
Molecular FormulaC21H37F3N2O
Molecular Weight390.53 g/mol
Exact Mass390.29
IUPAC Name1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)(C)CCC(C)C2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H37F3N2O/c1-16(18-6-11-25(12-7-18)15-21(22,23)24)5-10-20(3,4)19-8-13-26(14-9-19)17(2)27/h16,18-19H,5-15H2,1-4H3
InChIKeyPKAXIVVWRNUWQV-UHFFFAOYSA-N
XLogP4.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone (CID 134480791) is 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(C)(C)CCC(C)C2CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone?
The InChIKey is PKAXIVVWRNUWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3N2O/c1-16(18-6-11-25(12-7-18)15-21(22,23)24)5-10-20(3,4)19-8-13-26(14-9-19)17(2)27/h16,18-19H,5-15H2,1-4H3.
What are the key properties of 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone?
1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone has a molecular weight of 390.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134480791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).