4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C37H41F2N7O4 — CID 144755086

IUPAC4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6ccc(C)n6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H41F2N7O4/c1-4-27(3)45-25-40-46(36(45)47)31-8-6-29(7-9-31)42-17-19-43(20-18-42)30-10-12-32(13-11-30)48-22-33-23-49-37(50-33,24-44-16-15-26(2)41-44)34-14-5-28(38)21-35(34)39/h5-16,21,25,27,33H,4,17-20,22-24H2,1-3H3/t27?,33?,37-/m1/s1
InChIKeyZORFPOGOULAGGG-DEHNGVTOSA-N
MW685.78 g/mol
LogP5.46
Rot. Bonds11

About 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 144755086) has the molecular formula C37H41F2N7O4 and a molecular weight of 685.78 g/mol. Its IUPAC name is 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID144755086
Molecular FormulaC37H41F2N7O4
Molecular Weight685.78 g/mol
Exact Mass685.32
IUPAC Name4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6ccc(C)n6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H41F2N7O4/c1-4-27(3)45-25-40-46(36(45)47)31-8-6-29(7-9-31)42-17-19-43(20-18-42)30-10-12-32(13-11-30)48-22-33-23-49-37(50-33,24-44-16-15-26(2)41-44)34-14-5-28(38)21-35(34)39/h5-16,21,25,27,33H,4,17-20,22-24H2,1-3H3/t27?,33?,37-/m1/s1
InChIKeyZORFPOGOULAGGG-DEHNGVTOSA-N
XLogP5.46
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 55.46
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 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 144755086) is 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1cnn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6ccc(C)n6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is ZORFPOGOULAGGG-DEHNGVTOSA-N. The full InChI is InChI=1S/C37H41F2N7O4/c1-4-27(3)45-25-40-46(36(45)47)31-8-6-29(7-9-31)42-17-19-43(20-18-42)30-10-12-32(13-11-30)48-22-33-23-49-37(50-33,24-44-16-15-26(2)41-44)34-14-5-28(38)21-35(34)39/h5-16,21,25,27,33H,4,17-20,22-24H2,1-3H3/t27?,33?,37-/m1/s1.
What are the key properties of 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 685.78 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-[4-[4-[4-[[(2S)-2-(2,4-difluorophenyl)-2-[(3-methylpyrazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 144755086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).