1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one

C41H43F2N9O5S — CID 137175814

IUPAC1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one
SMILESCC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)CC1(S)/N=N/c1ccccc1O
InChIInChI=1S/C41H43F2N9O5S/c1-28(2)52-39(54)51(24-41(52,58)47-46-36-5-3-4-6-37(36)53)32-10-8-30(9-11-32)48-17-19-49(20-18-48)31-12-14-33(15-13-31)55-22-38-56-25-40(57-38,23-50-27-44-26-45-50)34-16-7-29(42)21-35(34)43/h3-16,21,26-28,38,53,58H,17-20,22-25H2,1-2H3/b47-46+/t38-,40+,41?/m0/s1
InChIKeyIHTUPXIFLLXSMK-HXBSHTLSSA-N
MW811.92 g/mol
LogP6.95
Rot. Bonds12

About 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one

1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one (PubChem CID 137175814) has the molecular formula C41H43F2N9O5S and a molecular weight of 811.92 g/mol. Its IUPAC name is 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one
PubChem CID137175814
Molecular FormulaC41H43F2N9O5S
Molecular Weight811.92 g/mol
Exact Mass811.31
IUPAC Name1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one
SMILESCC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)CC1(S)/N=N/c1ccccc1O
InChIInChI=1S/C41H43F2N9O5S/c1-28(2)52-39(54)51(24-41(52,58)47-46-36-5-3-4-6-37(36)53)32-10-8-30(9-11-32)48-17-19-49(20-18-48)31-12-14-33(15-13-31)55-22-38-56-25-40(57-38,23-50-27-44-26-45-50)34-16-7-29(42)21-35(34)43/h3-16,21,26-28,38,53,58H,17-20,22-25H2,1-2H3/b47-46+/t38-,40+,41?/m0/s1
InChIKeyIHTUPXIFLLXSMK-HXBSHTLSSA-N
XLogP6.95
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.92
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one?
The IUPAC name of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one (CID 137175814) is 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one.
What is the SMILES notation for 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one?
The canonical SMILES for 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one is CC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)CC1(S)/N=N/c1ccccc1O.
What is the InChIKey of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one?
The InChIKey is IHTUPXIFLLXSMK-HXBSHTLSSA-N. The full InChI is InChI=1S/C41H43F2N9O5S/c1-28(2)52-39(54)51(24-41(52,58)47-46-36-5-3-4-6-37(36)53)32-10-8-30(9-11-32)48-17-19-49(20-18-48)31-12-14-33(15-13-31)55-22-38-56-25-40(57-38,23-50-27-44-26-45-50)34-16-7-29(42)21-35(34)43/h3-16,21,26-28,38,53,58H,17-20,22-25H2,1-2H3/b47-46+/t38-,40+,41?/m0/s1.
What are the key properties of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one?
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one has a molecular weight of 811.92 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-[(2-hydroxyphenyl)diazenyl]-3-propan-2-yl-4-sulfanylimidazolidin-2-one is sourced from PubChem (CID 137175814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).