2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C35H39Cl2N9O4 — CID 137469589

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)C(C)C3)cc2)c1=O
InChIInChI=1S/C35H39Cl2N9O4/c1-4-24(2)46-34(47)45(23-39-46)29-8-6-27(7-9-29)42-15-16-44(25(3)18-42)28-10-12-30(13-11-28)48-19-31-20-49-35(50-31,21-43-22-38-40-41-43)32-14-5-26(36)17-33(32)37/h5-14,17,22-25,31H,4,15-16,18-21H2,1-3H3/t24?,25?,31-,35-/m1/s1
InChIKeyKPBWBFZISCFHGY-SQWDFJLRSA-N
MW720.66 g/mol
LogP5.36
Rot. Bonds11

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 137469589) has the molecular formula C35H39Cl2N9O4 and a molecular weight of 720.66 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-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-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID137469589
Molecular FormulaC35H39Cl2N9O4
Molecular Weight720.66 g/mol
Exact Mass719.25
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)C(C)C3)cc2)c1=O
InChIInChI=1S/C35H39Cl2N9O4/c1-4-24(2)46-34(47)45(23-39-46)29-8-6-27(7-9-29)42-15-16-44(25(3)18-42)28-10-12-30(13-11-28)48-19-31-20-49-35(50-31,21-43-22-38-40-41-43)32-14-5-26(36)17-33(32)37/h5-14,17,22-25,31H,4,15-16,18-21H2,1-3H3/t24?,25?,31-,35-/m1/s1
InChIKeyKPBWBFZISCFHGY-SQWDFJLRSA-N
XLogP5.36
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.66
LogP ≤ 55.36
H-Bond Donors ≤ 50
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-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-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-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 137469589) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-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-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-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-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)C(C)C3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is KPBWBFZISCFHGY-SQWDFJLRSA-N. The full InChI is InChI=1S/C35H39Cl2N9O4/c1-4-24(2)46-34(47)45(23-39-46)29-8-6-27(7-9-29)42-15-16-44(25(3)18-42)28-10-12-30(13-11-28)48-19-31-20-49-35(50-31,21-43-22-38-40-41-43)32-14-5-26(36)17-33(32)37/h5-14,17,22-25,31H,4,15-16,18-21H2,1-3H3/t24?,25?,31-,35-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 720.66 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 13 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-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 137469589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).