1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol

C46H44BClF8N6O6 — CID 161133768

IUPAC1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol
SMILESOB(O)c1ccc(F)cc1.OC1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(-c3ccc(F)cc3)n2)CC1.OC1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1
InChIInChI=1S/C23H21F4N3O2.C17H17ClF3N3O2.C6H6BFO2/c24-16-3-1-15(2-4-16)21-13-18(14-22(29-21)30-11-9-19(31)10-12-30)28-17-5-7-20(8-6-17)32-23(25,26)27;18-15-9-12(10-16(23-15)24-7-5-13(25)6-8-24)22-11-1-3-14(4-2-11)26-17(19,20)21;8-6-3-1-5(2-4-6)7(9)10/h1-8,13-14,19,31H,9-12H2,(H,28,29);1-4,9-10,13,25H,5-8H2,(H,22,23);1-4,9-10H
InChIKeyUMNKDHMGOCFWGN-UHFFFAOYSA-N
MW975.14 g/mol
LogP9.33
Rot. Bonds10

About 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol

1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol (PubChem CID 161133768) has the molecular formula C46H44BClF8N6O6 and a molecular weight of 975.14 g/mol. Its IUPAC name is 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol
PubChem CID161133768
Molecular FormulaC46H44BClF8N6O6
Molecular Weight975.14 g/mol
Exact Mass974.30
IUPAC Name1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol
SMILESOB(O)c1ccc(F)cc1.OC1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(-c3ccc(F)cc3)n2)CC1.OC1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1
InChIInChI=1S/C23H21F4N3O2.C17H17ClF3N3O2.C6H6BFO2/c24-16-3-1-15(2-4-16)21-13-18(14-22(29-21)30-11-9-19(31)10-12-30)28-17-5-7-20(8-6-17)32-23(25,26)27;18-15-9-12(10-16(23-15)24-7-5-13(25)6-8-24)22-11-1-3-14(4-2-11)26-17(19,20)21;8-6-3-1-5(2-4-6)7(9)10/h1-8,13-14,19,31H,9-12H2,(H,28,29);1-4,9-10,13,25H,5-8H2,(H,22,23);1-4,9-10H
InChIKeyUMNKDHMGOCFWGN-UHFFFAOYSA-N
XLogP9.33
TPSA155.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.14
LogP ≤ 59.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol with MolForge

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Related Compounds

1-[4-Phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol
CID 11618844
1-[6-Phenyl-2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidin-4-ol
CID 11718936
1-[6-(4-Fluorophenyl)-4-[4-(trifluoromethoxy)anilino]pyridin-2-yl]piperidin-4-ol
CID 57941086
4,6-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 87530436
(3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone
CID 91225547
6-chloro-2-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-morpholin-4-yl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 157157055
6-chloro-4-piperidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine;2,6-dichloro-4-piperidin-1-ylpyridine;4-(trifluoromethoxy)aniline
CID 157693068
1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine;piperidin-4-ol
CID 157732919
4-(2-chloro-6-phenylpyrimidin-4-yl)morpholine;4-morpholin-4-yl-6-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(trifluoromethoxy)aniline
CID 157770510
1-[2,6-Bis[4-(trifluoromethoxy)anilino]-4-pyridinyl]piperidin-4-ol;1-(2,6-dichloro-4-pyridinyl)piperidin-4-ol
CID 157862670
2-chloro-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 157895536
6-chloro-2-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2-(4-fluorophenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 158246467

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol (CID 161133768) is 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol is OB(O)c1ccc(F)cc1.OC1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(-c3ccc(F)cc3)n2)CC1.OC1CCN(c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(Cl)n2)CC1.
What is the InChIKey of 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol?
The InChIKey is UMNKDHMGOCFWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2.C17H17ClF3N3O2.C6H6BFO2/c24-16-3-1-15(2-4-16)21-13-18(14-22(29-21)30-11-9-19(31)10-12-30)28-17-5-7-20(8-6-17)32-23(25,26)27;18-15-9-12(10-16(23-15)24-7-5-13(25)6-8-24)22-11-1-3-14(4-2-11)26-17(19,20)21;8-6-3-1-5(2-4-6)7(9)10/h1-8,13-14,19,31H,9-12H2,(H,28,29);1-4,9-10,13,25H,5-8H2,(H,22,23);1-4,9-10H.
What are the key properties of 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol?
1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol has a molecular weight of 975.14 g/mol, XLogP of 9.33, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol;(4-fluorophenyl)boronic acid;1-[6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 161133768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).