3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one

C28H43F3N4O — CID 133134007

IUPAC3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C)CN1CC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@H](CCC(=O)N2CCCCC2)C1
InChIInChI=1S/C28H43F3N4O/c1-22(2)20-32-14-11-26(23(21-32)9-10-27(36)35-12-4-3-5-13-35)34-17-15-33(16-18-34)25-8-6-7-24(19-25)28(29,30)31/h6-8,19,22-23,26H,3-5,9-18,20-21H2,1-2H3/t23-,26+/m1/s1
InChIKeyQETWOQVVSRBWOK-BVAGGSTKSA-N
MW508.67 g/mol
LogP4.97
Rot. Bonds7

About 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one

3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 133134007) has the molecular formula C28H43F3N4O and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID133134007
Molecular FormulaC28H43F3N4O
Molecular Weight508.67 g/mol
Exact Mass508.34
IUPAC Name3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C)CN1CC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@H](CCC(=O)N2CCCCC2)C1
InChIInChI=1S/C28H43F3N4O/c1-22(2)20-32-14-11-26(23(21-32)9-10-27(36)35-12-4-3-5-13-35)34-17-15-33(16-18-34)25-8-6-7-24(19-25)28(29,30)31/h6-8,19,22-23,26H,3-5,9-18,20-21H2,1-2H3/t23-,26+/m1/s1
InChIKeyQETWOQVVSRBWOK-BVAGGSTKSA-N
XLogP4.97
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 28955258
1-piperidin-1-yl-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 133128873
1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 45246080
1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 56856153
1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
CID 56857136
methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 118756072
N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 26337819
methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 133134725
cyclopropyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42516872
2-(methylamino)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 154892703

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one (CID 133134007) is 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one is CC(C)CN1CC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@H](CCC(=O)N2CCCCC2)C1.
What is the InChIKey of 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is QETWOQVVSRBWOK-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H43F3N4O/c1-22(2)20-32-14-11-26(23(21-32)9-10-27(36)35-12-4-3-5-13-35)34-17-15-33(16-18-34)25-8-6-7-24(19-25)28(29,30)31/h6-8,19,22-23,26H,3-5,9-18,20-21H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one?
3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 508.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 133134007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).