N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide

C26H34FN3O3 — CID 93128767

IUPACN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(F)c2)cc1CN(C[C@H]1CCCO1)C(=O)C(C)(C)C
InChIInChI=1S/C26H34FN3O3/c1-26(2,3)25(32)30(17-22-10-7-13-33-22)16-19-15-21(11-12-23(19)29(4)5)28-24(31)18-8-6-9-20(27)14-18/h6,8-9,11-12,14-15,22H,7,10,13,16-17H2,1-5H3,(H,28,31)/t22-/m1/s1
InChIKeyVTNCZMYKGOUXTK-JOCHJYFZSA-N
MW455.57 g/mol
LogP4.70
Rot. Bonds7

About N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide

N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 93128767) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID93128767
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC NameN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(F)c2)cc1CN(C[C@H]1CCCO1)C(=O)C(C)(C)C
InChIInChI=1S/C26H34FN3O3/c1-26(2,3)25(32)30(17-22-10-7-13-33-22)16-19-15-21(11-12-23(19)29(4)5)28-24(31)18-8-6-9-20(27)14-18/h6,8-9,11-12,14-15,22H,7,10,13,16-17H2,1-5H3,(H,28,31)/t22-/m1/s1
InChIKeyVTNCZMYKGOUXTK-JOCHJYFZSA-N
XLogP4.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
3-[bis(oxolan-2-ylmethyl)carbamoylamino]-N-(3-fluorophenyl)benzamide
CID 47051038
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(2S)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128643
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138386
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
3-fluoro-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 42427188
N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286
N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
CID 42882344
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019498
3-fluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 75800008

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide (CID 93128767) is N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide is CN(C)c1ccc(NC(=O)c2cccc(F)c2)cc1CN(C[C@H]1CCCO1)C(=O)C(C)(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is VTNCZMYKGOUXTK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-26(2,3)25(32)30(17-22-10-7-13-33-22)16-19-15-21(11-12-23(19)29(4)5)28-24(31)18-8-6-9-20(27)14-18/h6,8-9,11-12,14-15,22H,7,10,13,16-17H2,1-5H3,(H,28,31)/t22-/m1/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide?
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 455.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 93128767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).