3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide

C26H28FN3O3 — CID 60542555

IUPAC3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide
SMILESCOc1ccc(NC(C)C(=O)Nc2ccccc2C(C)C)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C26H28FN3O3/c1-16(2)21-10-5-6-11-22(21)29-25(31)17(3)28-20-12-13-24(33-4)23(15-20)30-26(32)18-8-7-9-19(27)14-18/h5-17,28H,1-4H3,(H,29,31)(H,30,32)
InChIKeyUOKHMAXLOCPDKX-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.65
Rot. Bonds8

About 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide

3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide (PubChem CID 60542555) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide
PubChem CID60542555
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide
SMILESCOc1ccc(NC(C)C(=O)Nc2ccccc2C(C)C)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C26H28FN3O3/c1-16(2)21-10-5-6-11-22(21)29-25(31)17(3)28-20-12-13-24(33-4)23(15-20)30-26(32)18-8-7-9-19(27)14-18/h5-17,28H,1-4H3,(H,29,31)(H,30,32)
InChIKeyUOKHMAXLOCPDKX-UHFFFAOYSA-N
XLogP5.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide
CID 47065290
N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide
CID 60542464
3-fluoro-N-[2-methoxy-5-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]benzamide
CID 119709950
2-fluoro-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]benzamide
CID 46487214
3-fluoro-N-[5-[[2-(3-fluorophenyl)acetyl]amino]-2-methoxyphenyl]benzamide
CID 55725735
4-[[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 30798117
4-[[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 30798118
3-[[1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 17485799
2-(4-fluoroanilino)-N-(2-methoxyphenyl)propanamide
CID 46757748
(2S)-2-(2-methoxyanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 35922425
N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide
CID 60542237
N-[5-(4-aminopentanoylamino)-2-methoxyphenyl]-3-fluorobenzamide
CID 120559883

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide (CID 60542555) is 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide is COc1ccc(NC(C)C(=O)Nc2ccccc2C(C)C)cc1NC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide?
The InChIKey is UOKHMAXLOCPDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-16(2)21-10-5-6-11-22(21)29-25(31)17(3)28-20-12-13-24(33-4)23(15-20)30-26(32)18-8-7-9-19(27)14-18/h5-17,28H,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide?
3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 60542555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).