N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide

C29H26F7N3O3 — CID 58297414

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1cccc(N(CC/C(N)=N/O)C(=O)c2ccccc2)c1
InChIInChI=1S/C29H26F7N3O3/c1-17-13-21(27(30,28(31,32)33)29(34,35)36)14-18(2)23(17)16-24(40)20-9-6-10-22(15-20)39(12-11-25(37)38-42)26(41)19-7-4-3-5-8-19/h3-10,13-15,42H,11-12,16H2,1-2H3,(H2,37,38)
InChIKeyLUCVRERQDXASOQ-UHFFFAOYSA-N
MW597.53 g/mol
LogP6.80
Rot. Bonds9

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide (PubChem CID 58297414) has the molecular formula C29H26F7N3O3 and a molecular weight of 597.53 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide
PubChem CID58297414
Molecular FormulaC29H26F7N3O3
Molecular Weight597.53 g/mol
Exact Mass597.19
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1cccc(N(CC/C(N)=N/O)C(=O)c2ccccc2)c1
InChIInChI=1S/C29H26F7N3O3/c1-17-13-21(27(30,28(31,32)33)29(34,35)36)14-18(2)23(17)16-24(40)20-9-6-10-22(15-20)39(12-11-25(37)38-42)26(41)19-7-4-3-5-8-19/h3-10,13-15,42H,11-12,16H2,1-2H3,(H2,37,38)
InChIKeyLUCVRERQDXASOQ-UHFFFAOYSA-N
XLogP6.80
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide (CID 58297414) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1cccc(N(CC/C(N)=N/O)C(=O)c2ccccc2)c1.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide?
The InChIKey is LUCVRERQDXASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F7N3O3/c1-17-13-21(27(30,28(31,32)33)29(34,35)36)14-18(2)23(17)16-24(40)20-9-6-10-22(15-20)39(12-11-25(37)38-42)26(41)19-7-4-3-5-8-19/h3-10,13-15,42H,11-12,16H2,1-2H3,(H2,37,38).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide has a molecular weight of 597.53 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide is sourced from PubChem (CID 58297414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).