N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C22H27F3N4O — CID 42913960

IUPACN-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCCC(C)c1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H27F3N4O/c1-3-16(2)17-4-7-19(8-5-17)27-21(30)15-28-10-12-29(13-11-28)20-9-6-18(14-26-20)22(23,24)25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,30)
InChIKeyNXUMENAUBDEPHX-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.37
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 42913960) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID42913960
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC NameN-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCCC(C)c1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H27F3N4O/c1-3-16(2)17-4-7-19(8-5-17)27-21(30)15-28-10-12-29(13-11-28)20-9-6-18(14-26-20)22(23,24)25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,30)
InChIKeyNXUMENAUBDEPHX-UHFFFAOYSA-N
XLogP4.37
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
CID 26653235
N-butyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288574
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N-(4-butan-2-ylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 3545581
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522896
N-[(1S)-1-phenylbutyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9347917
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 17490881
N-(5-acetamido-2-methoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 55411221
N-[(2S)-4-phenylbutan-2-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288428
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 42913960) is N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is CCC(C)c1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is NXUMENAUBDEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-3-16(2)17-4-7-19(8-5-17)27-21(30)15-28-10-12-29(13-11-28)20-9-6-18(14-26-20)22(23,24)25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,30).
What are the key properties of N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 420.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 42913960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).