3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide

C21H18F5N5O3 — CID 155008857

IUPAC3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide
SMILESO=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)n1cc(CNC(=O)c2ccc(F)c(F)c2)nn1)NO
InChIInChI=1S/C21H18F5N5O3/c22-17-6-3-13(8-18(17)23)20(33)27-10-15-11-31(30-28-15)16(9-19(32)29-34)7-12-1-4-14(5-2-12)21(24,25)26/h1-6,8,11,16,34H,7,9-10H2,(H,27,33)(H,29,32)/t16-/m1/s1
InChIKeySCAVJFRIQGGXOM-MRXNPFEDSA-N
MW483.40 g/mol
LogP3.18
Rot. Bonds8

About 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide

3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide (PubChem CID 155008857) has the molecular formula C21H18F5N5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide
PubChem CID155008857
Molecular FormulaC21H18F5N5O3
Molecular Weight483.40 g/mol
Exact Mass483.13
IUPAC Name3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide
SMILESO=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)n1cc(CNC(=O)c2ccc(F)c(F)c2)nn1)NO
InChIInChI=1S/C21H18F5N5O3/c22-17-6-3-13(8-18(17)23)20(33)27-10-15-11-31(30-28-15)16(9-19(32)29-34)7-12-1-4-14(5-2-12)21(24,25)26/h1-6,8,11,16,34H,7,9-10H2,(H,27,33)(H,29,32)/t16-/m1/s1
InChIKeySCAVJFRIQGGXOM-MRXNPFEDSA-N
XLogP3.18
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997276
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 163416737
N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997041
N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
CID 154996796
4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 154997318
N-[[1-[(2R)-4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 155008888
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]-N-methylbenzamide
CID 154997083
(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 71733510
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 121195973
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 121196018
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide (CID 155008857) is 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide is O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)n1cc(CNC(=O)c2ccc(F)c(F)c2)nn1)NO.
What is the InChIKey of 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide?
The InChIKey is SCAVJFRIQGGXOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F5N5O3/c22-17-6-3-13(8-18(17)23)20(33)27-10-15-11-31(30-28-15)16(9-19(32)29-34)7-12-1-4-14(5-2-12)21(24,25)26/h1-6,8,11,16,34H,7,9-10H2,(H,27,33)(H,29,32)/t16-/m1/s1.
What are the key properties of 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide?
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide has a molecular weight of 483.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 155008857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).