N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C27H28ClFN4O3 — CID 167218590

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cncc(N4CCC(O)CC4)c3)c2O)cc1Cl
InChIInChI=1S/C27H28ClFN4O3/c1-31(2)9-10-33(17-34)26-4-3-18(12-25(26)28)23-13-20(29)14-24(27(23)36)19-11-21(16-30-15-19)32-7-5-22(35)6-8-32/h3-4,9-17,22,35-36H,5-8H2,1-2H3/b10-9-
InChIKeyWCXDCYBUOMBJFC-KTKRTIGZSA-N
MW511.00 g/mol
LogP4.87
Rot. Bonds7

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 167218590) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID167218590
Molecular FormulaC27H28ClFN4O3
Molecular Weight511.00 g/mol
Exact Mass510.18
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cncc(N4CCC(O)CC4)c3)c2O)cc1Cl
InChIInChI=1S/C27H28ClFN4O3/c1-31(2)9-10-33(17-34)26-4-3-18(12-25(26)28)23-13-20(29)14-24(27(23)36)19-11-21(16-30-15-19)32-7-5-22(35)6-8-32/h3-4,9-17,22,35-36H,5-8H2,1-2H3/b10-9-
InChIKeyWCXDCYBUOMBJFC-KTKRTIGZSA-N
XLogP4.87
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 167218590) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cncc(N4CCC(O)CC4)c3)c2O)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is WCXDCYBUOMBJFC-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-31(2)9-10-33(17-34)26-4-3-18(12-25(26)28)23-13-20(29)14-24(27(23)36)19-11-21(16-30-15-19)32-7-5-22(35)6-8-32/h3-4,9-17,22,35-36H,5-8H2,1-2H3/b10-9-.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 511.00 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-(4-hydroxypiperidin-1-yl)-3-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 167218590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).