4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one

C33H37BrClN5O4 — CID 22861431

IUPAC4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](CBr)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C33H37BrClN5O4/c1-3-24(2)40-32(41)39(23-36-40)29-10-8-27(9-11-29)37-16-18-38(19-17-37)28-12-14-30(15-13-28)42-20-31-21-43-33(22-34,44-31)25-4-6-26(35)7-5-25/h4-15,23-24,31H,3,16-22H2,1-2H3/t24?,31-,33+/m1/s1
InChIKeyKYQGOLADTZTQAY-HJWSHEATSA-N
MW683.05 g/mol
LogP6.03
Rot. Bonds10

About 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one

4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one (PubChem CID 22861431) has the molecular formula C33H37BrClN5O4 and a molecular weight of 683.05 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one
PubChem CID22861431
Molecular FormulaC33H37BrClN5O4
Molecular Weight683.05 g/mol
Exact Mass681.17
IUPAC Name4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](CBr)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C33H37BrClN5O4/c1-3-24(2)40-32(41)39(23-36-40)29-10-8-27(9-11-29)37-16-18-38(19-17-37)28-12-14-30(15-13-28)42-20-31-21-43-33(22-34,44-31)25-4-6-26(35)7-5-25/h4-15,23-24,31H,3,16-22H2,1-2H3/t24?,31-,33+/m1/s1
InChIKeyKYQGOLADTZTQAY-HJWSHEATSA-N
XLogP6.03
TPSA73.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.05
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one (CID 22861431) is 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](CBr)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one?
The InChIKey is KYQGOLADTZTQAY-HJWSHEATSA-N. The full InChI is InChI=1S/C33H37BrClN5O4/c1-3-24(2)40-32(41)39(23-36-40)29-10-8-27(9-11-29)37-16-18-38(19-17-37)28-12-14-30(15-13-28)42-20-31-21-43-33(22-34,44-31)25-4-6-26(35)7-5-25/h4-15,23-24,31H,3,16-22H2,1-2H3/t24?,31-,33+/m1/s1.
What are the key properties of 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one?
4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one has a molecular weight of 683.05 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 22861431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).