1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone

C28H37F2N3O — CID 20794499

IUPAC1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCC(C)(C)C1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)CC1CCNCC1
InChIInChI=1S/C28H37F2N3O/c1-28(2,3)25-19-32(16-17-33(25)26(34)18-20-12-14-31-15-13-20)27(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-11,20,25,27,31H,12-19H2,1-3H3
InChIKeyYGDQQDFJMVTESC-UHFFFAOYSA-N
MW469.62 g/mol
LogP5.00
Rot. Bonds5

About 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone

1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 20794499) has the molecular formula C28H37F2N3O and a molecular weight of 469.62 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID20794499
Molecular FormulaC28H37F2N3O
Molecular Weight469.62 g/mol
Exact Mass469.29
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCC(C)(C)C1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)CC1CCNCC1
InChIInChI=1S/C28H37F2N3O/c1-28(2,3)25-19-32(16-17-33(25)26(34)18-20-12-14-31-15-13-20)27(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-11,20,25,27,31H,12-19H2,1-3H3
InChIKeyYGDQQDFJMVTESC-UHFFFAOYSA-N
XLogP5.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220142
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 154536974
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220252
1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220136
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 159326700
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 20794826
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058801

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone (CID 20794499) is 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone is CC(C)(C)C1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)CC1CCNCC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is YGDQQDFJMVTESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N3O/c1-28(2,3)25-19-32(16-17-33(25)26(34)18-20-12-14-31-15-13-20)27(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-11,20,25,27,31H,12-19H2,1-3H3.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?
1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 469.62 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 20794499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).