4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol

C28H32ClF3N4O5 — CID 70874468

IUPAC4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESO=[N+]([O-])c1cn(CCC(O)COc2ccc(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cc2)c(Cl)n1
InChIInChI=1S/C28H32ClF3N4O5/c29-27-33-26(36(38)39)18-35(27)17-14-23(37)19-40-24-10-6-22(7-11-24)34-15-12-21(13-16-34)3-1-2-20-4-8-25(9-5-20)41-28(30,31)32/h4-11,18,21,23,37H,1-3,12-17,19H2
InChIKeyOBJAYLNGYWAQMY-UHFFFAOYSA-N
MW597.03 g/mol
LogP6.41
Rot. Bonds13

About 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol

4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol (PubChem CID 70874468) has the molecular formula C28H32ClF3N4O5 and a molecular weight of 597.03 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol
PubChem CID70874468
Molecular FormulaC28H32ClF3N4O5
Molecular Weight597.03 g/mol
Exact Mass596.20
IUPAC Name4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESO=[N+]([O-])c1cn(CCC(O)COc2ccc(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cc2)c(Cl)n1
InChIInChI=1S/C28H32ClF3N4O5/c29-27-33-26(36(38)39)18-35(27)17-14-23(37)19-40-24-10-6-22(7-11-24)34-15-12-21(13-16-34)3-1-2-20-4-8-25(9-5-20)41-28(30,31)32/h4-11,18,21,23,37H,1-3,12-17,19H2
InChIKeyOBJAYLNGYWAQMY-UHFFFAOYSA-N
XLogP6.41
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol
CID 70874641
(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
(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol
CID 70874841
(2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 11466929
1-phenyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidine
CID 141113382
1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
CID 23080233
4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol
CID 70874646
4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol
CID 123316604
tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate
CID 70874463
3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol
CID 152737986
tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
CID 70873680
2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 67274918

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol?
The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol (CID 70874468) is 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol?
The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol is O=[N+]([O-])c1cn(CCC(O)COc2ccc(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cc2)c(Cl)n1.
What is the InChIKey of 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol?
The InChIKey is OBJAYLNGYWAQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O5/c29-27-33-26(36(38)39)18-35(27)17-14-23(37)19-40-24-10-6-22(7-11-24)34-15-12-21(13-16-34)3-1-2-20-4-8-25(9-5-20)41-28(30,31)32/h4-11,18,21,23,37H,1-3,12-17,19H2.
What are the key properties of 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol?
4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol has a molecular weight of 597.03 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 70874468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).