3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione

C26H25F6N3O2 — CID 102599469

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](Cc2ccccc2)CN2CCCCC2)c1=O
InChIInChI=1S/C26H25F6N3O2/c27-25(28,29)17-12-18(26(30,31)32)14-19(13-17)33-21-22(24(37)23(21)36)34-20(11-16-7-3-1-4-8-16)15-35-9-5-2-6-10-35/h1,3-4,7-8,12-14,20,33-34H,2,5-6,9-11,15H2/t20-/m0/s1
InChIKeyWVHXCCYXOQQBSM-FQEVSTJZSA-N
MW525.49 g/mol
LogP5.57
Rot. Bonds8

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 102599469) has the molecular formula C26H25F6N3O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID102599469
Molecular FormulaC26H25F6N3O2
Molecular Weight525.49 g/mol
Exact Mass525.19
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](Cc2ccccc2)CN2CCCCC2)c1=O
InChIInChI=1S/C26H25F6N3O2/c27-25(28,29)17-12-18(26(30,31)32)14-19(13-17)33-21-22(24(37)23(21)36)34-20(11-16-7-3-1-4-8-16)15-35-9-5-2-6-10-35/h1,3-4,7-8,12-14,20,33-34H,2,5-6,9-11,15H2/t20-/m0/s1
InChIKeyWVHXCCYXOQQBSM-FQEVSTJZSA-N
XLogP5.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 102599469) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](Cc2ccccc2)CN2CCCCC2)c1=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is WVHXCCYXOQQBSM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F6N3O2/c27-25(28,29)17-12-18(26(30,31)32)14-19(13-17)33-21-22(24(37)23(21)36)34-20(11-16-7-3-1-4-8-16)15-35-9-5-2-6-10-35/h1,3-4,7-8,12-14,20,33-34H,2,5-6,9-11,15H2/t20-/m0/s1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 525.49 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-phenyl-3-piperidin-1-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102599469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).