1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C52H66F6N12O5S — CID 159450567

IUPAC1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-].Cc1cc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C26H33F3N6O3.C26H33F3N6O2S/c1-19-17-24(30-18-23(19)35(37)38)31-21-8-11-34(12-9-21)25(36)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29;1-19-17-24(30-18-23(19)35(36)37)31-21-8-11-34(12-9-21)25(38)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29/h2*4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31)
InChIKeyLTHYLDVINUUALK-UHFFFAOYSA-N
MW1085.23 g/mol
LogP9.45
Rot. Bonds16

About 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 159450567) has the molecular formula C52H66F6N12O5S and a molecular weight of 1085.23 g/mol. Its IUPAC name is 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID159450567
Molecular FormulaC52H66F6N12O5S
Molecular Weight1085.23 g/mol
Exact Mass1084.49
IUPAC Name1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-].Cc1cc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C26H33F3N6O3.C26H33F3N6O2S/c1-19-17-24(30-18-23(19)35(37)38)31-21-8-11-34(12-9-21)25(36)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29;1-19-17-24(30-18-23(19)35(36)37)31-21-8-11-34(12-9-21)25(38)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29/h2*4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31)
InChIKeyLTHYLDVINUUALK-UHFFFAOYSA-N
XLogP9.45
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.23
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 159450567) is 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is Cc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-].Cc1cc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is LTHYLDVINUUALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3.C26H33F3N6O2S/c1-19-17-24(30-18-23(19)35(37)38)31-21-8-11-34(12-9-21)25(36)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29;1-19-17-24(30-18-23(19)35(36)37)31-21-8-11-34(12-9-21)25(38)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29/h2*4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31).
What are the key properties of 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 1085.23 g/mol, XLogP of 9.45, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 159450567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).