2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one

C35H38Cl2N8O4 — CID 137469633

IUPAC2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)c1=O
InChIInChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)28-7-11-33(39-19-28)43-16-14-42(15-17-43)27-5-8-29(9-6-27)47-20-30-21-48-35(49-30,22-41-13-12-38-23-41)31-10-4-26(36)18-32(31)37/h4-13,18-19,23-25,30H,3,14-17,20-22H2,1-2H3/t25?,30-,35-/m1/s1
InChIKeyWSBRYWPUOMXZHM-YQKYMNGFSA-N
MW705.65 g/mol
LogP5.58
Rot. Bonds11

About 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 137469633) has the molecular formula C35H38Cl2N8O4 and a molecular weight of 705.65 g/mol. Its IUPAC name is 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one
PubChem CID137469633
Molecular FormulaC35H38Cl2N8O4
Molecular Weight705.65 g/mol
Exact Mass704.24
IUPAC Name2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)c1=O
InChIInChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)28-7-11-33(39-19-28)43-16-14-42(15-17-43)27-5-8-29(9-6-27)47-20-30-21-48-35(49-30,22-41-13-12-38-23-41)31-10-4-26(36)18-32(31)37/h4-13,18-19,23-25,30H,3,14-17,20-22H2,1-2H3/t25?,30-,35-/m1/s1
InChIKeyWSBRYWPUOMXZHM-YQKYMNGFSA-N
XLogP5.58
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.65
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one (CID 137469633) is 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is WSBRYWPUOMXZHM-YQKYMNGFSA-N. The full InChI is InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)28-7-11-33(39-19-28)43-16-14-42(15-17-43)27-5-8-29(9-6-27)47-20-30-21-48-35(49-30,22-41-13-12-38-23-41)31-10-4-26(36)18-32(31)37/h4-13,18-19,23-25,30H,3,14-17,20-22H2,1-2H3/t25?,30-,35-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 705.65 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 137469633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).