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

C42H43Cl2N7O4 — CID 137462353

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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@@](Cn6ccnc6-c6ccccc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C42H43Cl2N7O4/c1-3-30(2)51-41(52)50(29-46-51)35-12-10-33(11-13-35)47-21-23-48(24-22-47)34-14-16-36(17-15-34)53-26-37-27-54-42(55-37,38-18-9-32(43)25-39(38)44)28-49-20-19-45-40(49)31-7-5-4-6-8-31/h4-20,25,29-30,37H,3,21-24,26-28H2,1-2H3/t30?,37-,42-/m1/s1
InChIKeyQAKSIQRSKKCVNR-TXPSRRCXSA-N
MW780.76 g/mol
LogP7.85
Rot. Bonds12

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 137462353) has the molecular formula C42H43Cl2N7O4 and a molecular weight of 780.76 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID137462353
Molecular FormulaC42H43Cl2N7O4
Molecular Weight780.76 g/mol
Exact Mass779.28
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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@@](Cn6ccnc6-c6ccccc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C42H43Cl2N7O4/c1-3-30(2)51-41(52)50(29-46-51)35-12-10-33(11-13-35)47-21-23-48(24-22-47)34-14-16-36(17-15-34)53-26-37-27-54-42(55-37,38-18-9-32(43)25-39(38)44)28-49-20-19-45-40(49)31-7-5-4-6-8-31/h4-20,25,29-30,37H,3,21-24,26-28H2,1-2H3/t30?,37-,42-/m1/s1
InChIKeyQAKSIQRSKKCVNR-TXPSRRCXSA-N
XLogP7.85
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.76
LogP ≤ 57.85
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-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 137462353) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-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 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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@@](Cn6ccnc6-c6ccccc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is QAKSIQRSKKCVNR-TXPSRRCXSA-N. The full InChI is InChI=1S/C42H43Cl2N7O4/c1-3-30(2)51-41(52)50(29-46-51)35-12-10-33(11-13-35)47-21-23-48(24-22-47)34-14-16-36(17-15-34)53-26-37-27-54-42(55-37,38-18-9-32(43)25-39(38)44)28-49-20-19-45-40(49)31-7-5-4-6-8-31/h4-20,25,29-30,37H,3,21-24,26-28H2,1-2H3/t30?,37-,42-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-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 780.76 g/mol, XLogP of 7.85, 12 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-(2,4-dichlorophenyl)-2-[(2-phenylimidazol-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 137462353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).