methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one

C26H37F3N6O — CID 157349603

IUPACmethane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESC.Cc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C25H33F3N6O.CH4/c1-19-4-5-22(18-30-19)33-15-13-32(14-16-33)10-2-3-24(35)34-11-7-20(8-12-34)31-21-6-9-29-23(17-21)25(26,27)28;/h4-6,9,17-18,20H,2-3,7-8,10-16H2,1H3,(H,29,31);1H4
InChIKeyBHJJLBWWRJOCDA-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.45
Rot. Bonds7

About methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one

methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 157349603) has the molecular formula C26H37F3N6O and a molecular weight of 506.62 g/mol. Its IUPAC name is methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Namemethane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
PubChem CID157349603
Molecular FormulaC26H37F3N6O
Molecular Weight506.62 g/mol
Exact Mass506.30
IUPAC Namemethane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESC.Cc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C25H33F3N6O.CH4/c1-19-4-5-22(18-30-19)33-15-13-32(14-16-33)10-2-3-24(35)34-11-7-20(8-12-34)31-21-6-9-29-23(17-21)25(26,27)28;/h4-6,9,17-18,20H,2-3,7-8,10-16H2,1H3,(H,29,31);1H4
InChIKeyBHJJLBWWRJOCDA-UHFFFAOYSA-N
XLogP4.45
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58576445
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981
methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 161081396
3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58576736
3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58577107
3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 158603862
3-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 157149117
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 88872885

Frequently Asked Questions

What is the IUPAC name of methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one (CID 157349603) is methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one is C.Cc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cn1.
What is the InChIKey of methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is BHJJLBWWRJOCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O.CH4/c1-19-4-5-22(18-30-19)33-15-13-32(14-16-33)10-2-3-24(35)34-11-7-20(8-12-34)31-21-6-9-29-23(17-21)25(26,27)28;/h4-6,9,17-18,20H,2-3,7-8,10-16H2,1H3,(H,29,31);1H4.
What are the key properties of methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one?
methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 506.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 157349603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).