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

C33H37Cl2N5O5 — CID 129168296

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4OC)CC3)cc2)c1=O
InChIInChI=1S/C33H37Cl2N5O5/c1-4-22(2)40-33(41)39(21-36-40)25-8-6-24(7-9-25)37-13-15-38(16-14-37)30-12-10-26(18-31(30)42-3)43-19-27-20-44-32(45-27)28-11-5-23(34)17-29(28)35/h5-12,17-18,21-22,27,32H,4,13-16,19-20H2,1-3H3/t22?,27-,32-/m1/s1
InChIKeyYMNWGACKSHSNNP-IKNNKXHTSA-N
MW654.60 g/mol
LogP6.14
Rot. Bonds10

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

2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 129168296) has the molecular formula C33H37Cl2N5O5 and a molecular weight of 654.60 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID129168296
Molecular FormulaC33H37Cl2N5O5
Molecular Weight654.60 g/mol
Exact Mass653.22
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4OC)CC3)cc2)c1=O
InChIInChI=1S/C33H37Cl2N5O5/c1-4-22(2)40-33(41)39(21-36-40)25-8-6-24(7-9-25)37-13-15-38(16-14-37)30-12-10-26(18-31(30)42-3)43-19-27-20-44-32(45-27)28-11-5-23(34)17-29(28)35/h5-12,17-18,21-22,27,32H,4,13-16,19-20H2,1-3H3/t22?,27-,32-/m1/s1
InChIKeyYMNWGACKSHSNNP-IKNNKXHTSA-N
XLogP6.14
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 56.14
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-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 129168296) is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4OC)CC3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is YMNWGACKSHSNNP-IKNNKXHTSA-N. The full InChI is InChI=1S/C33H37Cl2N5O5/c1-4-22(2)40-33(41)39(21-36-40)25-8-6-24(7-9-25)37-13-15-38(16-14-37)30-12-10-26(18-31(30)42-3)43-19-27-20-44-32(45-27)28-11-5-23(34)17-29(28)35/h5-12,17-18,21-22,27,32H,4,13-16,19-20H2,1-3H3/t22?,27-,32-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 654.60 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]-2-methoxyphenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).