2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone

C17H28F3N3O2 — CID 176552438

IUPAC2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CN2CCN(CC3(CO)CC3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C17H28F3N3O2/c18-17(19,20)15(25)23-5-1-14(2-6-23)11-21-7-9-22(10-8-21)12-16(13-24)3-4-16/h14,24H,1-13H2
InChIKeyIVMQDTFATOWIBU-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.18
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 176552438) has the molecular formula C17H28F3N3O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID176552438
Molecular FormulaC17H28F3N3O2
Molecular Weight363.42 g/mol
Exact Mass363.21
IUPAC Name2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CN2CCN(CC3(CO)CC3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C17H28F3N3O2/c18-17(19,20)15(25)23-5-1-14(2-6-23)11-21-7-9-22(10-8-21)12-16(13-24)3-4-16/h14,24H,1-13H2
InChIKeyIVMQDTFATOWIBU-UHFFFAOYSA-N
XLogP1.18
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]ethanone
CID 172588202
2-[4-(Hydroxymethyl)piperidin-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 87017173
2-[4-Ethyl-4-(hydroxymethyl)piperidin-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 109901775
1-Piperidin-1-yl-2-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112327021

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone (CID 176552438) is 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone is O=C(N1CCC(CN2CCN(CC3(CO)CC3)CC2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is IVMQDTFATOWIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N3O2/c18-17(19,20)15(25)23-5-1-14(2-6-23)11-21-7-9-22(10-8-21)12-16(13-24)3-4-16/h14,24H,1-13H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 363.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 176552438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).