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

C27H26ClF4N5O2 — CID 166165701

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNC(C(F)(F)F)C4)c3)c2O)cc1Cl
InChIInChI=1S/C27H26ClF4N5O2/c1-35(2)9-10-37(16-38)23-4-3-17(11-22(23)28)20-13-19(29)14-21(26(20)39)18-5-6-34-25(12-18)36-8-7-33-24(15-36)27(30,31)32/h3-6,9-14,16,24,33,39H,7-8,15H2,1-2H3/b10-9-
InChIKeyAEWUGGMFNQCTOU-KTKRTIGZSA-N
MW563.98 g/mol
LogP5.25
Rot. Bonds7

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

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166165701) has the molecular formula C27H26ClF4N5O2 and a molecular weight of 563.98 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166165701
Molecular FormulaC27H26ClF4N5O2
Molecular Weight563.98 g/mol
Exact Mass563.17
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNC(C(F)(F)F)C4)c3)c2O)cc1Cl
InChIInChI=1S/C27H26ClF4N5O2/c1-35(2)9-10-37(16-38)23-4-3-17(11-22(23)28)20-13-19(29)14-21(26(20)39)18-5-6-34-25(12-18)36-8-7-33-24(15-36)27(30,31)32/h3-6,9-14,16,24,33,39H,7-8,15H2,1-2H3/b10-9-
InChIKeyAEWUGGMFNQCTOU-KTKRTIGZSA-N
XLogP5.25
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.98
LogP ≤ 55.25
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-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165701) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNC(C(F)(F)F)C4)c3)c2O)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is AEWUGGMFNQCTOU-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H26ClF4N5O2/c1-35(2)9-10-37(16-38)23-4-3-17(11-22(23)28)20-13-19(29)14-21(26(20)39)18-5-6-34-25(12-18)36-8-7-33-24(15-36)27(30,31)32/h3-6,9-14,16,24,33,39H,7-8,15H2,1-2H3/b10-9-.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 563.98 g/mol, XLogP of 5.25, 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-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).