2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile

C33H34Cl2N6O4 — CID 129168298

IUPAC2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4C#N)CC3)cc2)c1=O
InChIInChI=1S/C33H34Cl2N6O4/c1-3-22(2)41-33(42)40(21-37-41)26-7-5-25(6-8-26)38-12-14-39(15-13-38)31-11-9-27(16-23(31)18-36)43-19-28-20-44-32(45-28)29-10-4-24(34)17-30(29)35/h4-11,16-17,21-22,28,32H,3,12-15,19-20H2,1-2H3/t22?,28-,32-/m1/s1
InChIKeyGVMRQJVNUCSVDL-OHIXXBALSA-N
MW649.58 g/mol
LogP6.00
Rot. Bonds9

About 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile

2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile (PubChem CID 129168298) has the molecular formula C33H34Cl2N6O4 and a molecular weight of 649.58 g/mol. Its IUPAC name is 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
PubChem CID129168298
Molecular FormulaC33H34Cl2N6O4
Molecular Weight649.58 g/mol
Exact Mass648.20
IUPAC Name2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4C#N)CC3)cc2)c1=O
InChIInChI=1S/C33H34Cl2N6O4/c1-3-22(2)41-33(42)40(21-37-41)26-7-5-25(6-8-26)38-12-14-39(15-13-38)31-11-9-27(16-23(31)18-36)43-19-28-20-44-32(45-28)29-10-4-24(34)17-30(29)35/h4-11,16-17,21-22,28,32H,3,12-15,19-20H2,1-2H3/t22?,28-,32-/m1/s1
InChIKeyGVMRQJVNUCSVDL-OHIXXBALSA-N
XLogP6.00
TPSA97.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile (CID 129168298) is 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4C#N)CC3)cc2)c1=O.
What is the InChIKey of 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?
The InChIKey is GVMRQJVNUCSVDL-OHIXXBALSA-N. The full InChI is InChI=1S/C33H34Cl2N6O4/c1-3-22(2)41-33(42)40(21-37-41)26-7-5-25(6-8-26)38-12-14-39(15-13-38)31-11-9-27(16-23(31)18-36)43-19-28-20-44-32(45-28)29-10-4-24(34)17-30(29)35/h4-11,16-17,21-22,28,32H,3,12-15,19-20H2,1-2H3/t22?,28-,32-/m1/s1.
What are the key properties of 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?
2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile has a molecular weight of 649.58 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 129168298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).