N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

C20H22F3N5O3 — CID 46225965

IUPACN-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(C(F)(F)F)cc3)CO)CC2)nc1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)16-4-1-14(2-5-16)3-6-17(13-29)27-7-9-28(10-8-27)19-24-11-15(12-25-19)18(30)26-31/h1-6,11-12,17,29,31H,7-10,13H2,(H,26,30)/b6-3+
InChIKeyAEDSCSWLTOBAQO-ZZXKWVIFSA-N
MW437.42 g/mol
LogP1.81
Rot. Bonds6

About N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 46225965) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID46225965
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC NameN-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(C(F)(F)F)cc3)CO)CC2)nc1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)16-4-1-14(2-5-16)3-6-17(13-29)27-7-9-28(10-8-27)19-24-11-15(12-25-19)18(30)26-31/h1-6,11-12,17,29,31H,7-10,13H2,(H,26,30)/b6-3+
InChIKeyAEDSCSWLTOBAQO-ZZXKWVIFSA-N
XLogP1.81
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[4-[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 11581475
N-hydroxy-2-[4-[(E)-1-hydroxy-4-(4-phenylphenyl)but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 46225959
N-hydroxy-2-[4-[(E)-1-hydroxy-4-(4-methylphenyl)but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 46225964
N-hydroxy-2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 11494701
N-hydroxy-2-[4-[(E)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 11638926
2-(4-(4-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl)piperazin-1-yl)-N-hydroxypyrimidine-5-carboxamide
CID 11682502
N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 11957768
2-[4-[(E)-2-amino-4-phenylbut-3-enyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 16655008
2-[4-[(E)-4-(3-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 46225960
N-hydroxy-2-[4-[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]piperidin-1-yl]pyrimidine-5-carboxamide
CID 46225961
N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 46225963
2-[4-[(E)-4-(2-fluorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 46225966

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 46225965) is N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(C(F)(F)F)cc3)CO)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is AEDSCSWLTOBAQO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c21-20(22,23)16-4-1-14(2-5-16)3-6-17(13-29)27-7-9-28(10-8-27)19-24-11-15(12-25-19)18(30)26-31/h1-6,11-12,17,29,31H,7-10,13H2,(H,26,30)/b6-3+.
What are the key properties of N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[(E)-1-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46225965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).