2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C42H45F2N9O4 — CID 22466442

IUPAC2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC(NCc1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C42H45F2N9O4/c1-30(46-23-32-6-4-3-5-7-32)31(2)53-41(54)52(29-48-53)36-11-9-34(10-12-36)49-18-20-50(21-19-49)35-13-15-37(16-14-35)55-24-38-25-56-42(57-38,26-51-28-45-27-47-51)39-17-8-33(43)22-40(39)44/h3-17,22,27-31,38,46H,18-21,23-26H2,1-2H3
InChIKeyPKZUWMJREITDDP-UHFFFAOYSA-N
MW777.88 g/mol
LogP5.32
Rot. Bonds14

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

2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 22466442) has the molecular formula C42H45F2N9O4 and a molecular weight of 777.88 g/mol. Its IUPAC name is 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID22466442
Molecular FormulaC42H45F2N9O4
Molecular Weight777.88 g/mol
Exact Mass777.36
IUPAC Name2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC(NCc1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C42H45F2N9O4/c1-30(46-23-32-6-4-3-5-7-32)31(2)53-41(54)52(29-48-53)36-11-9-34(10-12-36)49-18-20-50(21-19-49)35-13-15-37(16-14-35)55-24-38-25-56-42(57-38,26-51-28-45-27-47-51)39-17-8-33(43)22-40(39)44/h3-17,22,27-31,38,46H,18-21,23-26H2,1-2H3
InChIKeyPKZUWMJREITDDP-UHFFFAOYSA-N
XLogP5.32
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.88
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 22466442) is 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC(NCc1ccccc1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is PKZUWMJREITDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N9O4/c1-30(46-23-32-6-4-3-5-7-32)31(2)53-41(54)52(29-48-53)36-11-9-34(10-12-36)49-18-20-50(21-19-49)35-13-15-37(16-14-35)55-24-38-25-56-42(57-38,26-51-28-45-27-47-51)39-17-8-33(43)22-40(39)44/h3-17,22,27-31,38,46H,18-21,23-26H2,1-2H3.
What are the key properties of 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 777.88 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)butan-2-yl]-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 22466442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).