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

C26H29ClF3N5O5 — CID 70874646

IUPAC4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol
SMILESCC(O)CC(Oc1ccc(N(C)C2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C26H29ClF3N5O5/c1-17(36)15-24(34-16-23(35(37)38)31-25(34)27)39-21-7-3-18(4-8-21)32(2)19-11-13-33(14-12-19)20-5-9-22(10-6-20)40-26(28,29)30/h3-10,16-17,19,24,36H,11-15H2,1-2H3
InChIKeyTWOIVAOKURNCGH-UHFFFAOYSA-N
MW584.00 g/mol
LogP5.80
Rot. Bonds10

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

4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol (PubChem CID 70874646) has the molecular formula C26H29ClF3N5O5 and a molecular weight of 584.00 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol.

Molecular Properties

Compound Name4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol
PubChem CID70874646
Molecular FormulaC26H29ClF3N5O5
Molecular Weight584.00 g/mol
Exact Mass583.18
IUPAC Name4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol
SMILESCC(O)CC(Oc1ccc(N(C)C2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C26H29ClF3N5O5/c1-17(36)15-24(34-16-23(35(37)38)31-25(34)27)39-21-7-3-18(4-8-21)32(2)19-11-13-33(14-12-19)20-5-9-22(10-6-20)40-26(28,29)30/h3-10,16-17,19,24,36H,11-15H2,1-2H3
InChIKeyTWOIVAOKURNCGH-UHFFFAOYSA-N
XLogP5.80
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.00
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol?
The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol (CID 70874646) is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol.
What is the SMILES notation for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol?
The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol is CC(O)CC(Oc1ccc(N(C)C2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol?
The InChIKey is TWOIVAOKURNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O5/c1-17(36)15-24(34-16-23(35(37)38)31-25(34)27)39-21-7-3-18(4-8-21)32(2)19-11-13-33(14-12-19)20-5-9-22(10-6-20)40-26(28,29)30/h3-10,16-17,19,24,36H,11-15H2,1-2H3.
What are the key properties of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol?
4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol has a molecular weight of 584.00 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol is sourced from PubChem (CID 70874646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).