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

C33H34Cl2FN9O4 — CID 137469581

IUPAC4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)c(F)c4)CC3)cc2)c1=O
InChIInChI=1S/C33H34Cl2FN9O4/c1-2-11-45-32(46)44(22-38-45)25-6-4-24(5-7-25)41-12-14-42(15-13-41)26-8-10-31(30(36)17-26)47-18-27-19-48-33(49-27,20-43-21-37-39-40-43)28-9-3-23(34)16-29(28)35/h3-10,16-17,21-22,27H,2,11-15,18-20H2,1H3/t27-,33-/m1/s1
InChIKeySKVYBYQSJBWDPC-ZORMNXRFSA-N
MW710.60 g/mol
LogP4.55
Rot. Bonds11

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

4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one (PubChem CID 137469581) has the molecular formula C33H34Cl2FN9O4 and a molecular weight of 710.60 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
PubChem CID137469581
Molecular FormulaC33H34Cl2FN9O4
Molecular Weight710.60 g/mol
Exact Mass709.21
IUPAC Name4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)c(F)c4)CC3)cc2)c1=O
InChIInChI=1S/C33H34Cl2FN9O4/c1-2-11-45-32(46)44(22-38-45)25-6-4-24(5-7-25)41-12-14-42(15-13-41)26-8-10-31(30(36)17-26)47-18-27-19-48-33(49-27,20-43-21-37-39-40-43)28-9-3-23(34)16-29(28)35/h3-10,16-17,21-22,27H,2,11-15,18-20H2,1H3/t27-,33-/m1/s1
InChIKeySKVYBYQSJBWDPC-ZORMNXRFSA-N
XLogP4.55
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.60
LogP ≤ 54.55
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'}

Analyze 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-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-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one (CID 137469581) is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one is CCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)c(F)c4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one?
The InChIKey is SKVYBYQSJBWDPC-ZORMNXRFSA-N. The full InChI is InChI=1S/C33H34Cl2FN9O4/c1-2-11-45-32(46)44(22-38-45)25-6-4-24(5-7-25)41-12-14-42(15-13-41)26-8-10-31(30(36)17-26)47-18-27-19-48-33(49-27,20-43-21-37-39-40-43)28-9-3-23(34)16-29(28)35/h3-10,16-17,21-22,27H,2,11-15,18-20H2,1H3/t27-,33-/m1/s1.
What are the key properties of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one?
4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one has a molecular weight of 710.60 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-3-fluorophenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 137469581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).