2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C37H40F3N7O4 — CID 121404967

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H40F3N7O4/c1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40/h4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3/t27?,34-,36-/m1/s1
InChIKeyXGIUSTFCHSZPCM-LYWDNHRTSA-N
MW703.77 g/mol
LogP5.89
Rot. Bonds11

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 121404967) has the molecular formula C37H40F3N7O4 and a molecular weight of 703.77 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID121404967
Molecular FormulaC37H40F3N7O4
Molecular Weight703.77 g/mol
Exact Mass703.31
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H40F3N7O4/c1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40/h4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3/t27?,34-,36-/m1/s1
InChIKeyXGIUSTFCHSZPCM-LYWDNHRTSA-N
XLogP5.89
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 121404967) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is XGIUSTFCHSZPCM-LYWDNHRTSA-N. The full InChI is InChI=1S/C37H40F3N7O4/c1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40/h4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3/t27?,34-,36-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 703.77 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121404967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).