N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide

C26H36FN3O2 — CID 93128620

IUPACN-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)C(C)C)c1
InChIInChI=1S/C26H36FN3O2/c1-17(2)14-25(31)28-23-12-13-24(29(6)7)21(15-23)16-30(19(5)18(3)4)26(32)20-8-10-22(27)11-9-20/h8-13,15,17-19H,14,16H2,1-7H3,(H,28,31)/t19-/m0/s1
InChIKeyUIBFEIRIAJBNOQ-IBGZPJMESA-N
MW441.59 g/mol
LogP5.56
Rot. Bonds9

About N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide

N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 93128620) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID93128620
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC NameN-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)C(C)C)c1
InChIInChI=1S/C26H36FN3O2/c1-17(2)14-25(31)28-23-12-13-24(29(6)7)21(15-23)16-30(19(5)18(3)4)26(32)20-8-10-22(27)11-9-20/h8-13,15,17-19H,14,16H2,1-7H3,(H,28,31)/t19-/m0/s1
InChIKeyUIBFEIRIAJBNOQ-IBGZPJMESA-N
XLogP5.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
N-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129082
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 42816979
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 93128606
N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
CID 46111096
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 93128620) is N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide is CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)C(C)C)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is UIBFEIRIAJBNOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-17(2)14-25(31)28-23-12-13-24(29(6)7)21(15-23)16-30(19(5)18(3)4)26(32)20-8-10-22(27)11-9-20/h8-13,15,17-19H,14,16H2,1-7H3,(H,28,31)/t19-/m0/s1.
What are the key properties of N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 441.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 93128620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).