1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one

C23H29ClF3N3O2 — CID 171676511

IUPAC1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CC1C2CCC1CN(C(=O)CCC(F)(F)F)C2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H29ClF3N3O2/c24-19-3-1-2-4-20(19)28-9-11-29(12-10-28)22(32)13-18-16-5-6-17(18)15-30(14-16)21(31)7-8-23(25,26)27/h1-4,16-18H,5-15H2
InChIKeyCORCRYIJIBMPTJ-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.21
Rot. Bonds5

About 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one

1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 171676511) has the molecular formula C23H29ClF3N3O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one
PubChem CID171676511
Molecular FormulaC23H29ClF3N3O2
Molecular Weight471.95 g/mol
Exact Mass471.19
IUPAC Name1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CC1C2CCC1CN(C(=O)CCC(F)(F)F)C2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H29ClF3N3O2/c24-19-3-1-2-4-20(19)28-9-11-29(12-10-28)22(32)13-18-16-5-6-17(18)15-30(14-16)21(31)7-8-23(25,26)27/h1-4,16-18H,5-15H2
InChIKeyCORCRYIJIBMPTJ-UHFFFAOYSA-N
XLogP4.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

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CID 55684386
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119827710
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
CID 129355632
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739
3-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]carbamoyl]oxirane-2-carboxylic acid
CID 18545012
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 87012618
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 79410280
1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 45242201

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one (CID 171676511) is 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one is O=C(CC1C2CCC1CN(C(=O)CCC(F)(F)F)C2)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is CORCRYIJIBMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N3O2/c24-19-3-1-2-4-20(19)28-9-11-29(12-10-28)22(32)13-18-16-5-6-17(18)15-30(14-16)21(31)7-8-23(25,26)27/h1-4,16-18H,5-15H2.
What are the key properties of 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one?
1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 471.95 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 171676511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).