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

C50H62F6N12O5S — CID 160993561

IUPAC1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)nc1
InChIInChI=1S/C25H31F3N6O3.C25H31F3N6O2S/c26-25(27,28)19-3-5-21(6-4-19)32-16-14-31(15-17-32)11-1-2-24(35)33-12-9-20(10-13-33)30-23-8-7-22(18-29-23)34(36)37;26-25(27,28)19-3-5-21(6-4-19)32-16-14-31(15-17-32)11-1-2-24(37)33-12-9-20(10-13-33)30-23-8-7-22(18-29-23)34(35)36/h2*3-8,18,20H,1-2,9-17H2,(H,29,30)
InChIKeyTUYGANOVLJPILC-UHFFFAOYSA-N
MW1057.18 g/mol
LogP8.83
Rot. Bonds16

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

1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 160993561) has the molecular formula C50H62F6N12O5S and a molecular weight of 1057.18 g/mol. Its IUPAC name is 1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID160993561
Molecular FormulaC50H62F6N12O5S
Molecular Weight1057.18 g/mol
Exact Mass1056.46
IUPAC Name1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)nc1
InChIInChI=1S/C25H31F3N6O3.C25H31F3N6O2S/c26-25(27,28)19-3-5-21(6-4-19)32-16-14-31(15-17-32)11-1-2-24(35)33-12-9-20(10-13-33)30-23-8-7-22(18-29-23)34(36)37;26-25(27,28)19-3-5-21(6-4-19)32-16-14-31(15-17-32)11-1-2-24(37)33-12-9-20(10-13-33)30-23-8-7-22(18-29-23)34(35)36/h2*3-8,18,20H,1-2,9-17H2,(H,29,30)
InChIKeyTUYGANOVLJPILC-UHFFFAOYSA-N
XLogP8.83
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.18
LogP ≤ 58.83
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-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(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-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(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-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 160993561) is 1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(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-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(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-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)nc1.
What is the InChIKey of 1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is TUYGANOVLJPILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3.C25H31F3N6O2S/c26-25(27,28)19-3-5-21(6-4-19)32-16-14-31(15-17-32)11-1-2-24(35)33-12-9-20(10-13-33)30-23-8-7-22(18-29-23)34(36)37;26-25(27,28)19-3-5-21(6-4-19)32-16-14-31(15-17-32)11-1-2-24(37)33-12-9-20(10-13-33)30-23-8-7-22(18-29-23)34(35)36/h2*3-8,18,20H,1-2,9-17H2,(H,29,30).
What are the key properties of 1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 1057.18 g/mol, XLogP of 8.83, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 160993561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).