(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol

C33H34ClF3N4O7 — CID 70874449

IUPAC(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESO=[N+]([O-])c1cn(CC[C@@H](O)COc2ccc(N3CCC(COc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)c(Cl)n1
InChIInChI=1S/C33H34ClF3N4O7/c34-32-38-31(41(43)44)19-40(32)18-15-26(42)22-47-27-7-3-25(4-8-27)39-16-13-24(14-17-39)21-46-29-11-9-28(10-12-29)45-20-23-1-5-30(6-2-23)48-33(35,36)37/h1-12,19,24,26,42H,13-18,20-22H2/t26-/m1/s1
InChIKeyPKPIQENOPDBHDZ-AREMUKBSSA-N
MW691.10 g/mol
LogP7.05
Rot. Bonds15

About (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol

(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol (PubChem CID 70874449) has the molecular formula C33H34ClF3N4O7 and a molecular weight of 691.10 g/mol. Its IUPAC name is (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol
PubChem CID70874449
Molecular FormulaC33H34ClF3N4O7
Molecular Weight691.10 g/mol
Exact Mass690.21
IUPAC Name(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESO=[N+]([O-])c1cn(CC[C@@H](O)COc2ccc(N3CCC(COc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)c(Cl)n1
InChIInChI=1S/C33H34ClF3N4O7/c34-32-38-31(41(43)44)19-40(32)18-15-26(42)22-47-27-7-3-25(4-8-27)39-16-13-24(14-17-39)21-46-29-11-9-28(10-12-29)45-20-23-1-5-30(6-2-23)48-33(35,36)37/h1-12,19,24,26,42H,13-18,20-22H2/t26-/m1/s1
InChIKeyPKPIQENOPDBHDZ-AREMUKBSSA-N
XLogP7.05
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.10
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol?
The IUPAC name of (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol (CID 70874449) is (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol.
What is the SMILES notation for (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol?
The canonical SMILES for (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol is O=[N+]([O-])c1cn(CC[C@@H](O)COc2ccc(N3CCC(COc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)c(Cl)n1.
What is the InChIKey of (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol?
The InChIKey is PKPIQENOPDBHDZ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H34ClF3N4O7/c34-32-38-31(41(43)44)19-40(32)18-15-26(42)22-47-27-7-3-25(4-8-27)39-16-13-24(14-17-39)21-46-29-11-9-28(10-12-29)45-20-23-1-5-30(6-2-23)48-33(35,36)37/h1-12,19,24,26,42H,13-18,20-22H2/t26-/m1/s1.
What are the key properties of (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol?
(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol has a molecular weight of 691.10 g/mol, XLogP of 7.05, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 70874449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).